2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide

C15H20ClNO3S — CID 8970109

IUPAC2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C15H20ClNO3S/c1-10(2)17-14(18)9-21-8-11-6-12(16)15-13(7-11)19-4-3-5-20-15/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKeyOJXOKBJMKIQDCU-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.26
Rot. Bonds5

About 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide (PubChem CID 8970109) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
PubChem CID8970109
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C15H20ClNO3S/c1-10(2)17-14(18)9-21-8-11-6-12(16)15-13(7-11)19-4-3-5-20-15/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKeyOJXOKBJMKIQDCU-UHFFFAOYSA-N
XLogP3.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide
CID 8970028
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 51283353
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide
CID 7612486
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethanol
CID 43417029
6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 78849205
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2-fluorophenyl)acetamide
CID 8968598
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid
CID 93303357
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46664322
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide (CID 8970109) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide?
The InChIKey is OJXOKBJMKIQDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-10(2)17-14(18)9-21-8-11-6-12(16)15-13(7-11)19-4-3-5-20-15/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide?
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide has a molecular weight of 329.85 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 8970109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).