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

C11H17NO4S3 — CID 20897656

IUPAC(3S,4R)-1,1-dioxo-N-propyl-4-thiophen-2-ylsulfonylthiolan-3-amine
SMILESCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1
InChIInChI=1S/C11H17NO4S3/c1-2-5-12-9-7-18(13,14)8-10(9)19(15,16)11-4-3-6-17-11/h3-4,6,9-10,12H,2,5,7-8H2,1H3/t9-,10-/m0/s1
InChIKeyBVXIPOUPRIUMDO-UWVGGRQHSA-N
MW323.46 g/mol
LogP0.69
Rot. Bonds5

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

(3S,4R)-1,1-dioxo-N-propyl-4-thiophen-2-ylsulfonylthiolan-3-amine (PubChem CID 20897656) has the molecular formula C11H17NO4S3 and a molecular weight of 323.46 g/mol. Its IUPAC name is (3S,4R)-1,1-dioxo-N-propyl-4-thiophen-2-ylsulfonylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-1,1-dioxo-N-propyl-4-thiophen-2-ylsulfonylthiolan-3-amine
PubChem CID20897656
Molecular FormulaC11H17NO4S3
Molecular Weight323.46 g/mol
Exact Mass323.03
IUPAC Name(3S,4R)-1,1-dioxo-N-propyl-4-thiophen-2-ylsulfonylthiolan-3-amine
SMILESCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1
InChIInChI=1S/C11H17NO4S3/c1-2-5-12-9-7-18(13,14)8-10(9)19(15,16)11-4-3-6-17-11/h3-4,6,9-10,12H,2,5,7-8H2,1H3/t9-,10-/m0/s1
InChIKeyBVXIPOUPRIUMDO-UWVGGRQHSA-N
XLogP0.69
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1,1-dioxo-N-propyl-4-thiophen-2-ylsulfonylthiolan-3-amine?
The IUPAC name of (3S,4R)-1,1-dioxo-N-propyl-4-thiophen-2-ylsulfonylthiolan-3-amine (CID 20897656) is (3S,4R)-1,1-dioxo-N-propyl-4-thiophen-2-ylsulfonylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-1,1-dioxo-N-propyl-4-thiophen-2-ylsulfonylthiolan-3-amine?
The canonical SMILES for (3S,4R)-1,1-dioxo-N-propyl-4-thiophen-2-ylsulfonylthiolan-3-amine is CCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1.
What is the InChIKey of (3S,4R)-1,1-dioxo-N-propyl-4-thiophen-2-ylsulfonylthiolan-3-amine?
The InChIKey is BVXIPOUPRIUMDO-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H17NO4S3/c1-2-5-12-9-7-18(13,14)8-10(9)19(15,16)11-4-3-6-17-11/h3-4,6,9-10,12H,2,5,7-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (3S,4R)-1,1-dioxo-N-propyl-4-thiophen-2-ylsulfonylthiolan-3-amine?
(3S,4R)-1,1-dioxo-N-propyl-4-thiophen-2-ylsulfonylthiolan-3-amine has a molecular weight of 323.46 g/mol, XLogP of 0.69, 5 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-propyl-4-thiophen-2-ylsulfonylthiolan-3-amine is sourced from PubChem (CID 20897656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).