2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide

C13H18ClNO2S — CID 65031428

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide
SMILESCC(CO)CNC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-10(7-16)6-15-13(17)9-18-8-11-3-2-4-12(14)5-11/h2-5,10,16H,6-9H2,1H3,(H,15,17)
InChIKeyHBDPOMNEQSEWOQ-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.32
Rot. Bonds7

About 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide

2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide (PubChem CID 65031428) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide
PubChem CID65031428
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide
SMILESCC(CO)CNC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-10(7-16)6-15-13(17)9-18-8-11-3-2-4-12(14)5-11/h2-5,10,16H,6-9H2,1H3,(H,15,17)
InChIKeyHBDPOMNEQSEWOQ-UHFFFAOYSA-N
XLogP2.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-(4-hydroxy-2-methylpentyl)acetamide
CID 111447961
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)propyl]acetamide
CID 120831411
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220680
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid
CID 65223654
N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119495488
2-[(3-chlorophenyl)methylsulfanyl]-N',N'-dimethylacetohydrazide
CID 9179466
2-[(3-chlorophenyl)methylsulfanyl]-N-(6-hydroxyhexyl)acetamide
CID 103918794
N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 60629254
2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide
CID 104858185
N-(3-hydroxy-2-methylpropyl)-2-(2-phenylethylsulfanyl)acetamide
CID 65031542
N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 111447960
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 119605978

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide (CID 65031428) is 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide is CC(CO)CNC(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide?
The InChIKey is HBDPOMNEQSEWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-10(7-16)6-15-13(17)9-18-8-11-3-2-4-12(14)5-11/h2-5,10,16H,6-9H2,1H3,(H,15,17).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide?
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide has a molecular weight of 287.81 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide is sourced from PubChem (CID 65031428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).