(3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine

C12H19NO4S3 — CID 20897659

IUPAC(3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
SMILESCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1
InChIInChI=1S/C12H19NO4S3/c1-2-3-6-13-10-8-19(14,15)9-11(10)20(16,17)12-5-4-7-18-12/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3/t10-,11-/m0/s1
InChIKeyUCPUCXLXWNKHSZ-QWRGUYRKSA-N
MW337.49 g/mol
LogP1.08
Rot. Bonds6

About (3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine

(3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine (PubChem CID 20897659) has the molecular formula C12H19NO4S3 and a molecular weight of 337.49 g/mol. Its IUPAC name is (3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
PubChem CID20897659
Molecular FormulaC12H19NO4S3
Molecular Weight337.49 g/mol
Exact Mass337.05
IUPAC Name(3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
SMILESCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1
InChIInChI=1S/C12H19NO4S3/c1-2-3-6-13-10-8-19(14,15)9-11(10)20(16,17)12-5-4-7-18-12/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3/t10-,11-/m0/s1
InChIKeyUCPUCXLXWNKHSZ-QWRGUYRKSA-N
XLogP1.08
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
The IUPAC name of (3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine (CID 20897659) is (3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
The canonical SMILES for (3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine is CCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1.
What is the InChIKey of (3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
The InChIKey is UCPUCXLXWNKHSZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H19NO4S3/c1-2-3-6-13-10-8-19(14,15)9-11(10)20(16,17)12-5-4-7-18-12/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of (3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine?
(3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine has a molecular weight of 337.49 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-butyl-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine is sourced from PubChem (CID 20897659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).