(3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one

C15H29NOS — CID 87741275

IUPAC(3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one
SMILESCCCC[C@@H]([C@H](C(=O)CS)C(C)C)N1CCCC1
InChIInChI=1S/C15H29NOS/c1-4-5-8-13(16-9-6-7-10-16)15(12(2)3)14(17)11-18/h12-13,15,18H,4-11H2,1-3H3/t13-,15+/m0/s1
InChIKeyDGFZEVQQSBDWHH-DZGCQCFKSA-N
MW271.47 g/mol
LogP3.41
Rot. Bonds8

About (3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one

(3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one (PubChem CID 87741275) has the molecular formula C15H29NOS and a molecular weight of 271.47 g/mol. Its IUPAC name is (3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one.

Molecular Properties

Compound Name(3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one
PubChem CID87741275
Molecular FormulaC15H29NOS
Molecular Weight271.47 g/mol
Exact Mass271.20
IUPAC Name(3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one
SMILESCCCC[C@@H]([C@H](C(=O)CS)C(C)C)N1CCCC1
InChIInChI=1S/C15H29NOS/c1-4-5-8-13(16-9-6-7-10-16)15(12(2)3)14(17)11-18/h12-13,15,18H,4-11H2,1-3H3/t13-,15+/m0/s1
InChIKeyDGFZEVQQSBDWHH-DZGCQCFKSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one?
The IUPAC name of (3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one (CID 87741275) is (3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one.
What is the SMILES notation for (3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one?
The canonical SMILES for (3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one is CCCC[C@@H]([C@H](C(=O)CS)C(C)C)N1CCCC1.
What is the InChIKey of (3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one?
The InChIKey is DGFZEVQQSBDWHH-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H29NOS/c1-4-5-8-13(16-9-6-7-10-16)15(12(2)3)14(17)11-18/h12-13,15,18H,4-11H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of (3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one?
(3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one has a molecular weight of 271.47 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-propan-2-yl-4-pyrrolidin-1-yl-1-sulfanyloctan-2-one is sourced from PubChem (CID 87741275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).