4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide

C12H16ClNO2S — CID 43388979

IUPAC4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)NCCO
InChIInChI=1S/C12H16ClNO2S/c13-10-3-5-11(6-4-10)17-9-1-2-12(16)14-7-8-15/h3-6,15H,1-2,7-9H2,(H,14,16)
InChIKeyVRAIGUCEAJIEIF-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.32
Rot. Bonds7

About 4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide

4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide (PubChem CID 43388979) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
PubChem CID43388979
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)NCCO
InChIInChI=1S/C12H16ClNO2S/c13-10-3-5-11(6-4-10)17-9-1-2-12(16)14-7-8-15/h3-6,15H,1-2,7-9H2,(H,14,16)
InChIKeyVRAIGUCEAJIEIF-UHFFFAOYSA-N
XLogP2.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119500449
4-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]butanamide
CID 112759806
N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 113227505
4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107846245
4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 27742915
3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431353
4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
CID 43418955
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxy-2-methylbutyl)butanamide
CID 65109878
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
CID 60811652
4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide
CID 96542840
N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide
CID 119383261
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide (CID 43388979) is 4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide is O=C(CCCSc1ccc(Cl)cc1)NCCO.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide?
The InChIKey is VRAIGUCEAJIEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-10-3-5-11(6-4-10)17-9-1-2-12(16)14-7-8-15/h3-6,15H,1-2,7-9H2,(H,14,16).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide?
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide has a molecular weight of 273.78 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 4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide is sourced from PubChem (CID 43388979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).