1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole

C11H13NS — CID 70517625

IUPAC1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole
SMILESC1=CC2NC3C=CSCC3C2C=C1
InChIInChI=1S/C11H13NS/c1-2-4-10-8(3-1)9-7-13-6-5-11(9)12-10/h1-6,8-12H,7H2
InChIKeyMVRGLWNFMFRTCI-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.95
Rot. Bonds

About 1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole

1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole (PubChem CID 70517625) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole.

Molecular Properties

Compound Name1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole
PubChem CID70517625
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole
SMILESC1=CC2NC3C=CSCC3C2C=C1
InChIInChI=1S/C11H13NS/c1-2-4-10-8(3-1)9-7-13-6-5-11(9)12-10/h1-6,8-12H,7H2
InChIKeyMVRGLWNFMFRTCI-UHFFFAOYSA-N
XLogP1.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole?
The IUPAC name of 1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole (CID 70517625) is 1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole.
What is the SMILES notation for 1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole?
The canonical SMILES for 1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole is C1=CC2NC3C=CSCC3C2C=C1.
What is the InChIKey of 1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole?
The InChIKey is MVRGLWNFMFRTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-2-4-10-8(3-1)9-7-13-6-5-11(9)12-10/h1-6,8-12H,7H2.
What are the key properties of 1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole?
1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole has a molecular weight of 191.30 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a,5,5a,9a,9b-hexahydrothiopyrano[4,3-b]indole is sourced from PubChem (CID 70517625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).