2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide

C14H18ClNO3S2 — CID 42939303

IUPAC2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClNO3S2/c1-10(20-12-5-3-11(15)4-6-12)13(17)16-14(2)7-8-21(18,19)9-14/h3-6,10H,7-9H2,1-2H3,(H,16,17)
InChIKeyLIPQBLHNPCCPAD-UHFFFAOYSA-N
MW347.89 g/mol
LogP2.51
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide

2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide (PubChem CID 42939303) has the molecular formula C14H18ClNO3S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
PubChem CID42939303
Molecular FormulaC14H18ClNO3S2
Molecular Weight347.89 g/mol
Exact Mass347.04
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClNO3S2/c1-10(20-12-5-3-11(15)4-6-12)13(17)16-14(2)7-8-21(18,19)9-14/h3-6,10H,7-9H2,1-2H3,(H,16,17)
InChIKeyLIPQBLHNPCCPAD-UHFFFAOYSA-N
XLogP2.51
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 43827990
2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 51073679
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 8571543
2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 55542114
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
CID 107027169
(2S)-N-(1-adamantyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 7816486
2-(3,4-difluorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 8926497
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide
CID 30415077
2-(4-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60701143
(2R)-2-(4-chlorophenyl)sulfanyl-N-cyclopropylpropanamide
CID 883001
1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 136515060
N-carbamoyl-2-(4-chlorophenyl)sulfanylpropanamide
CID 4003837

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide (CID 42939303) is 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide is CC(Sc1ccc(Cl)cc1)C(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is LIPQBLHNPCCPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S2/c1-10(20-12-5-3-11(15)4-6-12)13(17)16-14(2)7-8-21(18,19)9-14/h3-6,10H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 347.89 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 42939303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).