(3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol

C13H19NO3S2 — CID 167925671

IUPAC(3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol
SMILESCCSc1cccc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)c1
InChIInChI=1S/C13H19NO3S2/c1-2-18-11-5-3-4-10(6-11)7-14-12-8-19(16,17)9-13(12)15/h3-6,12-15H,2,7-9H2,1H3/t12-,13-/m1/s1
InChIKeySDCLPFSKHNSZGH-CHWSQXEVSA-N
MW301.43 g/mol
LogP1.05
Rot. Bonds5

About (3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol

(3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol (PubChem CID 167925671) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol
PubChem CID167925671
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name(3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol
SMILESCCSc1cccc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)c1
InChIInChI=1S/C13H19NO3S2/c1-2-18-11-5-3-4-10(6-11)7-14-12-8-19(16,17)9-13(12)15/h3-6,12-15H,2,7-9H2,1H3/t12-,13-/m1/s1
InChIKeySDCLPFSKHNSZGH-CHWSQXEVSA-N
XLogP1.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890029
(3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890027
4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 60665905
4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol
CID 66347455
4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 64681377
4-[(4-hydroxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 114331750
(3S,4S)-4-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methylamino]-1,1-dioxothiolan-3-ol
CID 39794150
4-[(4-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 60665713
N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
(3S,4S)-4-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methylamino]-1,1-dioxothiolan-3-ol
CID 39752348
1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015109
N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide
CID 133269437

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol (CID 167925671) is (3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol is CCSc1cccc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)c1.
What is the InChIKey of (3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is SDCLPFSKHNSZGH-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-2-18-11-5-3-4-10(6-11)7-14-12-8-19(16,17)9-13(12)15/h3-6,12-15H,2,7-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol?
(3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 301.43 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 167925671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).