3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene

C10H18S — CID 535359

IUPAC3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene
SMILESCC1CC2CCCCC2CS1
InChIInChI=1S/C10H18S/c1-8-6-9-4-2-3-5-10(9)7-11-8/h8-10H,2-7H2,1H3
InChIKeySFJQLDPIISTORM-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.32
Rot. Bonds

About 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene

3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene (PubChem CID 535359) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene.

Molecular Properties

Compound Name3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene
PubChem CID535359
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene
SMILESCC1CC2CCCCC2CS1
InChIInChI=1S/C10H18S/c1-8-6-9-4-2-3-5-10(9)7-11-8/h8-10H,2-7H2,1H3
InChIKeySFJQLDPIISTORM-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene?
The IUPAC name of 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene (CID 535359) is 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene.
What is the SMILES notation for 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene?
The canonical SMILES for 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene is CC1CC2CCCCC2CS1.
What is the InChIKey of 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene?
The InChIKey is SFJQLDPIISTORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-8-6-9-4-2-3-5-10(9)7-11-8/h8-10H,2-7H2,1H3.
What are the key properties of 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene?
3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene has a molecular weight of 170.32 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene is sourced from PubChem (CID 535359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).