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

C13H21NO4S3 — CID 20897720

IUPAC(3S,4R)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine
SMILESCCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1
InChIInChI=1S/C13H21NO4S3/c1-2-3-4-7-14-11-9-20(15,16)10-12(11)21(17,18)13-6-5-8-19-13/h5-6,8,11-12,14H,2-4,7,9-10H2,1H3/t11-,12-/m0/s1
InChIKeyZKBGNSOCSWXNNF-RYUDHWBXSA-N
MW351.52 g/mol
LogP1.47
Rot. Bonds7

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

(3S,4R)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine (PubChem CID 20897720) has the molecular formula C13H21NO4S3 and a molecular weight of 351.52 g/mol. Its IUPAC name is (3S,4R)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine
PubChem CID20897720
Molecular FormulaC13H21NO4S3
Molecular Weight351.52 g/mol
Exact Mass351.06
IUPAC Name(3S,4R)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine
SMILESCCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1
InChIInChI=1S/C13H21NO4S3/c1-2-3-4-7-14-11-9-20(15,16)10-12(11)21(17,18)13-6-5-8-19-13/h5-6,8,11-12,14H,2-4,7,9-10H2,1H3/t11-,12-/m0/s1
InChIKeyZKBGNSOCSWXNNF-RYUDHWBXSA-N
XLogP1.47
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.47
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)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine?
The IUPAC name of (3S,4R)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine (CID 20897720) is (3S,4R)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine?
The canonical SMILES for (3S,4R)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine is CCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1.
What is the InChIKey of (3S,4R)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine?
The InChIKey is ZKBGNSOCSWXNNF-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H21NO4S3/c1-2-3-4-7-14-11-9-20(15,16)10-12(11)21(17,18)13-6-5-8-19-13/h5-6,8,11-12,14H,2-4,7,9-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of (3S,4R)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine?
(3S,4R)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine has a molecular weight of 351.52 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine is sourced from PubChem (CID 20897720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).