(3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole

C12H21NS — CID 146520895

IUPAC(3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole
SMILESCSCC[C@H]1C2=C(CCCC2)NC1C
InChIInChI=1S/C12H21NS/c1-9-10(7-8-14-2)11-5-3-4-6-12(11)13-9/h9-10,13H,3-8H2,1-2H3/t9?,10-/m1/s1
InChIKeySLLSPNCIDKXOON-QVDQXJPCSA-N
MW211.37 g/mol
LogP3.18
Rot. Bonds3

About (3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole

(3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole (PubChem CID 146520895) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is (3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole.

Molecular Properties

Compound Name(3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole
PubChem CID146520895
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name(3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole
SMILESCSCC[C@H]1C2=C(CCCC2)NC1C
InChIInChI=1S/C12H21NS/c1-9-10(7-8-14-2)11-5-3-4-6-12(11)13-9/h9-10,13H,3-8H2,1-2H3/t9?,10-/m1/s1
InChIKeySLLSPNCIDKXOON-QVDQXJPCSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole 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 (3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole?
The IUPAC name of (3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole (CID 146520895) is (3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole.
What is the SMILES notation for (3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole?
The canonical SMILES for (3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole is CSCC[C@H]1C2=C(CCCC2)NC1C.
What is the InChIKey of (3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole?
The InChIKey is SLLSPNCIDKXOON-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H21NS/c1-9-10(7-8-14-2)11-5-3-4-6-12(11)13-9/h9-10,13H,3-8H2,1-2H3/t9?,10-/m1/s1.
What are the key properties of (3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole?
(3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole has a molecular weight of 211.37 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-3-(2-methylsulfanylethyl)-2,3,4,5,6,7-hexahydro-1H-indole is sourced from PubChem (CID 146520895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).