2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide

C12H16ClNO2S — CID 114234815

IUPAC2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1ccc(CO)c(Cl)c1
InChIInChI=1S/C12H16ClNO2S/c1-2-5-14-12(16)8-17-10-4-3-9(7-15)11(13)6-10/h3-4,6,15H,2,5,7-8H2,1H3,(H,14,16)
InChIKeyVNGKAFSJNBSIBX-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.45
Rot. Bonds6

About 2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide

2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide (PubChem CID 114234815) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide.

Molecular Properties

Compound Name2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide
PubChem CID114234815
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1ccc(CO)c(Cl)c1
InChIInChI=1S/C12H16ClNO2S/c1-2-5-14-12(16)8-17-10-4-3-9(7-15)11(13)6-10/h3-4,6,15H,2,5,7-8H2,1H3,(H,14,16)
InChIKeyVNGKAFSJNBSIBX-UHFFFAOYSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 16514513
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100583758
N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide
CID 71995493
2-(3-chloro-4-fluorophenyl)sulfanyl-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 18227991
methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate
CID 114064963
3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114064990
4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid
CID 94780296
2-(4-amino-2-chlorophenyl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 43305347
2-(4-carbamimidoylphenyl)sulfanyl-N-propylacetamide
CID 114233745
2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide
CID 114234761
N-(butylcarbamoyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 8789742
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
CID 17422877

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide?
The IUPAC name of 2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide (CID 114234815) is 2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide.
What is the SMILES notation for 2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide?
The canonical SMILES for 2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide is CCCNC(=O)CSc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide?
The InChIKey is VNGKAFSJNBSIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-2-5-14-12(16)8-17-10-4-3-9(7-15)11(13)6-10/h3-4,6,15H,2,5,7-8H2,1H3,(H,14,16).
What are the key properties of 2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide?
2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide has a molecular weight of 273.78 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide is sourced from PubChem (CID 114234815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).