(2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide

C15H20ClNO2S — CID 99950366

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
SMILESCC[C@H](Sc1ccc(Cl)cc1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C15H20ClNO2S/c1-2-14(20-13-7-5-11(16)6-8-13)15(18)17-10-12-4-3-9-19-12/h5-8,12,14H,2-4,9-10H2,1H3,(H,17,18)/t12-,14+/m1/s1
InChIKeyGPHWOOYZVHQWCO-OCCSQVGLSA-N
MW313.85 g/mol
LogP3.51
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide

(2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide (PubChem CID 99950366) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
PubChem CID99950366
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
SMILESCC[C@H](Sc1ccc(Cl)cc1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C15H20ClNO2S/c1-2-14(20-13-7-5-11(16)6-8-13)15(18)17-10-12-4-3-9-19-12/h5-8,12,14H,2-4,9-10H2,1H3,(H,17,18)/t12-,14+/m1/s1
InChIKeyGPHWOOYZVHQWCO-OCCSQVGLSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 94018644
2-(4-chlorophenyl)sulfanyl-N-(cyclohexylmethyl)butanamide
CID 133235793
1-[1-(4-chlorophenyl)propyl]-3-(oxolan-2-ylmethyl)urea
CID 17182016
(2R)-2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124568214
(2R)-2-(4-chlorophenyl)sulfanyl-N-propan-2-ylbutanamide
CID 30392493
2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxan-2-yl]methyl]acetamide
CID 94201113
3-(4-chlorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 110297555
(2S)-2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 28631806
(2R)-2-(4-chloro-2-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 725864
(2R)-2-bromo-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 94882952
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40531863
1-[2-(4-chlorophenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)urea
CID 113216252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide (CID 99950366) is (2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide is CC[C@H](Sc1ccc(Cl)cc1)C(=O)NC[C@H]1CCCO1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The InChIKey is GPHWOOYZVHQWCO-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c1-2-14(20-13-7-5-11(16)6-8-13)15(18)17-10-12-4-3-9-19-12/h5-8,12,14H,2-4,9-10H2,1H3,(H,17,18)/t12-,14+/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
(2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide has a molecular weight of 313.85 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 99950366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).