(3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

C12H15NO2S — CID 1243726

IUPAC(3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCCc1ccc(N[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C12H15NO2S/c1-2-10-3-5-11(6-4-10)13-12-7-8-16(14,15)9-12/h3-8,12-13H,2,9H2,1H3/t12-/m0/s1
InChIKeyKYUXMBQODIIOHI-LBPRGKRZSA-N
MW237.32 g/mol
LogP1.97
Rot. Bonds3

About (3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

(3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 1243726) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is (3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound Name(3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID1243726
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name(3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCCc1ccc(N[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C12H15NO2S/c1-2-10-3-5-11(6-4-10)13-12-7-8-16(14,15)9-12/h3-8,12-13H,2,9H2,1H3/t12-/m0/s1
InChIKeyKYUXMBQODIIOHI-LBPRGKRZSA-N
XLogP1.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate
CID 3359332
N-(4-fluorophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 5042951
N-(4-ethylphenyl)-1,1-dioxothian-4-amine
CID 43511548
3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine
CID 112647979
3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]phenol
CID 2332882
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethylphenyl)acetamide
CID 1243624
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N-(4-methylphenyl)acetamide
CID 60693984
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethyl-1-benzothiophene-2-carboxamide
CID 166277122
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 95228911
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea
CID 102551532
2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine
CID 114281268
N-(4-ethylphenyl)cyclododecanamine
CID 63422898

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of (3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 1243726) is (3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for (3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for (3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is CCc1ccc(N[C@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of (3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is KYUXMBQODIIOHI-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-10-3-5-11(6-4-10)13-12-7-8-16(14,15)9-12/h3-8,12-13H,2,9H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
(3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 237.32 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 1243726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).