2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene

C17H22S — CID 158511904

IUPAC2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene
SMILESc1ccc2c(c1)SCC1C2CCC2CCCCC21
InChIInChI=1S/C17H22S/c1-2-6-13-12(5-1)9-10-14-15-7-3-4-8-17(15)18-11-16(13)14/h3-4,7-8,12-14,16H,1-2,5-6,9-11H2
InChIKeyHLDWOQVZQYNMOL-UHFFFAOYSA-N
MW258.43 g/mol
LogP5.09
Rot. Bonds

About 2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene

2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene (PubChem CID 158511904) has the molecular formula C17H22S and a molecular weight of 258.43 g/mol. Its IUPAC name is 2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene.

Molecular Properties

Compound Name2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene
PubChem CID158511904
Molecular FormulaC17H22S
Molecular Weight258.43 g/mol
Exact Mass258.14
IUPAC Name2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene
SMILESc1ccc2c(c1)SCC1C2CCC2CCCCC21
InChIInChI=1S/C17H22S/c1-2-6-13-12(5-1)9-10-14-15-7-3-4-8-17(15)18-11-16(13)14/h3-4,7-8,12-14,16H,1-2,5-6,9-11H2
InChIKeyHLDWOQVZQYNMOL-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene?
The IUPAC name of 2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene (CID 158511904) is 2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene.
What is the SMILES notation for 2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene?
The canonical SMILES for 2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene is c1ccc2c(c1)SCC1C2CCC2CCCCC21.
What is the InChIKey of 2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene?
The InChIKey is HLDWOQVZQYNMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22S/c1-2-6-13-12(5-1)9-10-14-15-7-3-4-8-17(15)18-11-16(13)14/h3-4,7-8,12-14,16H,1-2,5-6,9-11H2.
What are the key properties of 2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene?
2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene has a molecular weight of 258.43 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,4b,5,10b,11,12,12a-decahydro-1H-naphtho[1,2-c]thiochromene is sourced from PubChem (CID 158511904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).