(2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide

C13H18ClNOS — CID 785169

IUPAC(2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C13H18ClNOS/c1-9(12(16)15-13(2,3)4)17-11-7-5-10(14)6-8-11/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyLMNXFXBYXBVQAH-VIFPVBQESA-N
MW271.81 g/mol
LogP3.74
Rot. Bonds3

About (2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide

(2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 785169) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide
PubChem CID785169
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name(2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C13H18ClNOS/c1-9(12(16)15-13(2,3)4)17-11-7-5-10(14)6-8-11/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyLMNXFXBYXBVQAH-VIFPVBQESA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chlorophenyl)thio]-N-cyclopentylpropanamide
CID 875416
N-sec-Butyl-2-(4-chloro-phenylsulfanyl)-acetamide
CID 3139102
2-(4-Chlorophenylthio)acetamide
CID 242267
3-[(4-chlorophenyl)thio]-N-cyclohexylpropanamide
CID 875307
2-[(4-chlorophenyl)sulfanyl]-N-cyclopentylacetamide
CID 879862
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 2273690
2-[(4-chlorophenyl)sulfanyl]-N-ethylpropanamide
CID 2865304
2-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylpentan-3-yl)acetamide
CID 693975
2-((4-chlorophenyl)thio)-N-isobutylacetamide
CID 875637
2-(4-chlorophenyl)sulfanyl-N-prop-2-enylacetamide
CID 2272364
N-allyl-2-[(4-chlorophenyl)thio]propanamide
CID 2889882
2-[(4-chlorophenyl)thio]-N-pentylpropanamide
CID 2954807

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide (CID 785169) is (2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide is C[C@H](Sc1ccc(Cl)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is LMNXFXBYXBVQAH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-9(12(16)15-13(2,3)4)17-11-7-5-10(14)6-8-11/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide?
(2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 271.81 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 785169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).