5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole

C9H13NS — CID 123767400

IUPAC5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole
SMILESCSC1C=CC2=NCCC2C1
InChIInChI=1S/C9H13NS/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-3,7-8H,4-6H2,1H3
InChIKeyDQLMRDGOLRCRTE-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.14
Rot. Bonds1

About 5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole

5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole (PubChem CID 123767400) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole.

Molecular Properties

Compound Name5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole
PubChem CID123767400
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole
SMILESCSC1C=CC2=NCCC2C1
InChIInChI=1S/C9H13NS/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-3,7-8H,4-6H2,1H3
InChIKeyDQLMRDGOLRCRTE-UHFFFAOYSA-N
XLogP2.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-Methyl-3a,4,7,7a-tetrahydrothieno[3,2-c]pyridine
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3,3a,4,5-tetrahydro-2H-thieno[3,2-d]quinoline;hydrochloride
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3a,4,7,7a-Tetrahydrothieno[2,3-c]pyridin-5-ylmethanamine
CID 90689950
3-Methyl-6-(2-methyl-4-methylsulfanylbutyl)-2,3-dihydropyridine
CID 91098994
N-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine
CID 91182831
(10E)-5-methyl-3,5,6,7-tetrahydro-2H-cycloocta[b][1,4]thiazine
CID 123951837
7-Methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole
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(3aR,7aS)-3-propan-2-yl-3a,7a-dihydrothieno[2,3-b]pyridine
CID 167221524

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole?
The IUPAC name of 5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole (CID 123767400) is 5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole.
What is the SMILES notation for 5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole?
The canonical SMILES for 5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole is CSC1C=CC2=NCCC2C1.
What is the InChIKey of 5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole?
The InChIKey is DQLMRDGOLRCRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-3,7-8H,4-6H2,1H3.
What are the key properties of 5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole?
5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole has a molecular weight of 167.28 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole is sourced from PubChem (CID 123767400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).