methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol

C27H39BrN2O6S28 — CID 158823825

About methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol

methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol (PubChem CID 158823825) has the molecular formula C27H39BrN2O6S28 and a molecular weight of 1465.40 g/mol. Its IUPAC name is methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol.

Molecular Properties

• Compound Name: methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol
• PubChem CID: 158823825
• Molecular Formula: C27H39BrN2O6S28
• Molecular Weight: 1465.40 g/mol
• Exact Mass: 1461.42
• IUPAC Name: methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol
• SMILES: C.COC(=O)CBr.COC(=O)CN1CCSc2ccc(CO)cc2C1.OCc1ccc2c(c1)CNCCS2.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
• InChI: InChI=1S/C13H17NO3S.C10H13NOS.C3H5BrO2.CH4.S26/c1-17-13(16)8-14-4-5-18-12-3-2-10(9-15)6-11(12)7-14;12-7-8-1-2-10-9(5-8)6-11-3-4-13-10;1-6-3(5)2-4;;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h2-3,6,15H,4-5,7-9H2,1H3;1-2,5,11-12H,3-4,6-7H2;2H2,1H3;1H4
• InChIKey: IWEXOLUKKOJCFS-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1465.40
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol?

The IUPAC name of methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol (CID 158823825) is methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol.

What is the SMILES notation for methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol?

The canonical SMILES for methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol is C.COC(=O)CBr.COC(=O)CN1CCSc2ccc(CO)cc2C1.OCc1ccc2c(c1)CNCCS2.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.

What is the InChIKey of methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol?

The InChIKey is IWEXOLUKKOJCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S.C10H13NOS.C3H5BrO2.CH4.S26/c1-17-13(16)8-14-4-5-18-12-3-2-10(9-15)6-11(12)7-14;12-7-8-1-2-10-9(5-8)6-11-3-4-13-10;1-6-3(5)2-4;;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h2-3,6,15H,4-5,7-9H2,1H3;1-2,5,11-12H,3-4,6-7H2;2H2,1H3;1H4;.

What are the key properties of methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol?

methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol has a molecular weight of 1465.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 2-bromoacetate;methyl 2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,3,4,5-tetrahydro-1,4-benzothiazepin-7-ylmethanol is sourced from PubChem (CID 158823825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).