(7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole

C10H15NS — CID 129253883

IUPAC(7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole
SMILESCCSC1=CC=CC2CCN[C@H]12
InChIInChI=1S/C10H15NS/c1-2-12-9-5-3-4-8-6-7-11-10(8)9/h3-5,8,10-11H,2,6-7H2,1H3/t8?,10-/m0/s1
InChIKeyCLXWYGDMWXWXAQ-HTLJXXAVSA-N
MW181.30 g/mol
LogP2.17
Rot. Bonds2

About (7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole

(7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole (PubChem CID 129253883) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is (7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole.

Molecular Properties

Compound Name(7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole
PubChem CID129253883
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name(7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole
SMILESCCSC1=CC=CC2CCN[C@H]12
InChIInChI=1S/C10H15NS/c1-2-12-9-5-3-4-8-6-7-11-10(8)9/h3-5,8,10-11H,2,6-7H2,1H3/t8?,10-/m0/s1
InChIKeyCLXWYGDMWXWXAQ-HTLJXXAVSA-N
XLogP2.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole?
The IUPAC name of (7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole (CID 129253883) is (7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole.
What is the SMILES notation for (7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole?
The canonical SMILES for (7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole is CCSC1=CC=CC2CCN[C@H]12.
What is the InChIKey of (7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole?
The InChIKey is CLXWYGDMWXWXAQ-HTLJXXAVSA-N. The full InChI is InChI=1S/C10H15NS/c1-2-12-9-5-3-4-8-6-7-11-10(8)9/h3-5,8,10-11H,2,6-7H2,1H3/t8?,10-/m0/s1.
What are the key properties of (7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole?
(7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole has a molecular weight of 181.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-7-ethylsulfanyl-2,3,3a,7a-tetrahydro-1H-indole is sourced from PubChem (CID 129253883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).