2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

C13H17NO4S2 — CID 9042272

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO4S2/c1-18-11-4-2-10(3-5-11)14-13(15)8-19-12-6-7-20(16,17)9-12/h2-5,12H,6-9H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeySPZRHLOMCCGBTB-LBPRGKRZSA-N
MW315.42 g/mol
LogP1.55
Rot. Bonds5

About 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 9042272) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID9042272
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO4S2/c1-18-11-4-2-10(3-5-11)14-13(15)8-19-12-6-7-20(16,17)9-12/h2-5,12H,6-9H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeySPZRHLOMCCGBTB-LBPRGKRZSA-N
XLogP1.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 9043135
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetamide
CID 9370015
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9046130
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide
CID 9044427
4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide
CID 9047770
N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9042669
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9043887
[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 7998116
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668141
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 42654840
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 95572317
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 95572316

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 9042272) is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is SPZRHLOMCCGBTB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-18-11-4-2-10(3-5-11)14-13(15)8-19-12-6-7-20(16,17)9-12/h2-5,12H,6-9H2,1H3,(H,14,15)/t12-/m0/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 315.42 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 9042272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).