2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide

C16H25NO2S — CID 71787591

IUPAC2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide
SMILESCC(C)(C)C(O)CCNC(=O)CSCc1ccccc1
InChIInChI=1S/C16H25NO2S/c1-16(2,3)14(18)9-10-17-15(19)12-20-11-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3,(H,17,19)
InChIKeyXCOPKYZQFWMQRR-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.83
Rot. Bonds7

About 2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide

2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide (PubChem CID 71787591) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide
PubChem CID71787591
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide
SMILESCC(C)(C)C(O)CCNC(=O)CSCc1ccccc1
InChIInChI=1S/C16H25NO2S/c1-16(2,3)14(18)9-10-17-15(19)12-20-11-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3,(H,17,19)
InChIKeyXCOPKYZQFWMQRR-UHFFFAOYSA-N
XLogP2.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
1-benzyl-3-[(3R)-3-hydroxy-4,4-dimethylpentyl]urea
CID 95984730
2-[(4-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 5152285
2-benzylsulfanyl-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65112666
N-(3-hydroxy-4,4-dimethylpentyl)benzamide
CID 90523327
(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107834203
2-benzylsulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 3774392
2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]acetamide
CID 95984125
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760684
2-benzylsulfanyl-N-(2-phenoxyethyl)acetamide
CID 30349604
(2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid
CID 107834626
2-benzylsulfanyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100733886

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide (CID 71787591) is 2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide is CC(C)(C)C(O)CCNC(=O)CSCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide?
The InChIKey is XCOPKYZQFWMQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-16(2,3)14(18)9-10-17-15(19)12-20-11-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3,(H,17,19).
What are the key properties of 2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide?
2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide has a molecular weight of 295.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide is sourced from PubChem (CID 71787591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).