2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone

C13H17NOS2 — CID 107033688

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone
SMILESO=C(c1cc(S)cs1)N1CCC2CCCCC21
InChIInChI=1S/C13H17NOS2/c15-13(12-7-10(16)8-17-12)14-6-5-9-3-1-2-4-11(9)14/h7-9,11,16H,1-6H2
InChIKeyVTOORSNWCHHAFL-UHFFFAOYSA-N
MW267.42 g/mol
LogP3.44
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone (PubChem CID 107033688) has the molecular formula C13H17NOS2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone
PubChem CID107033688
Molecular FormulaC13H17NOS2
Molecular Weight267.42 g/mol
Exact Mass267.08
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone
SMILESO=C(c1cc(S)cs1)N1CCC2CCCCC21
InChIInChI=1S/C13H17NOS2/c15-13(12-7-10(16)8-17-12)14-6-5-9-3-1-2-4-11(9)14/h7-9,11,16H,1-6H2
InChIKeyVTOORSNWCHHAFL-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

(2-ethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107023690
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone
CID 66849695
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 51534111
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-sulfanylphenyl)methanone
CID 107031199
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
(3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107027846
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromo-5-sulfanylphenyl)methanone
CID 107036666
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-bromothiophen-2-yl)methanone
CID 56820517
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
(3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 131140557
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone
CID 68789274

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone (CID 107033688) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone is O=C(c1cc(S)cs1)N1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone?
The InChIKey is VTOORSNWCHHAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS2/c15-13(12-7-10(16)8-17-12)14-6-5-9-3-1-2-4-11(9)14/h7-9,11,16H,1-6H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone has a molecular weight of 267.42 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone is sourced from PubChem (CID 107033688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).