3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole

C12H13NS — CID 175666416

IUPAC3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole
SMILESc1ccc2c(c1)N=C1SCCCCC12
InChIInChI=1S/C12H13NS/c1-2-7-11-9(5-1)10-6-3-4-8-14-12(10)13-11/h1-2,5,7,10H,3-4,6,8H2
InChIKeyOPSQRHVRGUYJSZ-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.73
Rot. Bonds

About 3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole

3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole (PubChem CID 175666416) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole.

Molecular Properties

Compound Name3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole
PubChem CID175666416
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole
SMILESc1ccc2c(c1)N=C1SCCCCC12
InChIInChI=1S/C12H13NS/c1-2-7-11-9(5-1)10-6-3-4-8-14-12(10)13-11/h1-2,5,7,10H,3-4,6,8H2
InChIKeyOPSQRHVRGUYJSZ-UHFFFAOYSA-N
XLogP3.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole?
The IUPAC name of 3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole (CID 175666416) is 3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole.
What is the SMILES notation for 3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole?
The canonical SMILES for 3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole is c1ccc2c(c1)N=C1SCCCCC12.
What is the InChIKey of 3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole?
The InChIKey is OPSQRHVRGUYJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-2-7-11-9(5-1)10-6-3-4-8-14-12(10)13-11/h1-2,5,7,10H,3-4,6,8H2.
What are the key properties of 3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole?
3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole has a molecular weight of 203.31 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole is sourced from PubChem (CID 175666416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).