2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione

C11H13NS2 — CID 702761

IUPAC2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione
SMILESCC1(C)CC(=S)Nc2ccccc2S1
InChIInChI=1S/C11H13NS2/c1-11(2)7-10(13)12-8-5-3-4-6-9(8)14-11/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyGXHAWMRBLUPWIB-UHFFFAOYSA-N
MW223.37 g/mol
LogP3.70
Rot. Bonds

About 2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione

2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione (PubChem CID 702761) has the molecular formula C11H13NS2 and a molecular weight of 223.37 g/mol. Its IUPAC name is 2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione.

Molecular Properties

Compound Name2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione
PubChem CID702761
Molecular FormulaC11H13NS2
Molecular Weight223.37 g/mol
Exact Mass223.05
IUPAC Name2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione
SMILESCC1(C)CC(=S)Nc2ccccc2S1
InChIInChI=1S/C11H13NS2/c1-11(2)7-10(13)12-8-5-3-4-6-9(8)14-11/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyGXHAWMRBLUPWIB-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione?
The IUPAC name of 2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione (CID 702761) is 2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione.
What is the SMILES notation for 2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione?
The canonical SMILES for 2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione is CC1(C)CC(=S)Nc2ccccc2S1.
What is the InChIKey of 2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione?
The InChIKey is GXHAWMRBLUPWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS2/c1-11(2)7-10(13)12-8-5-3-4-6-9(8)14-11/h3-6H,7H2,1-2H3,(H,12,13).
What are the key properties of 2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione?
2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione has a molecular weight of 223.37 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione is sourced from PubChem (CID 702761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).