3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene

C9H16S — CID 574946

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene
SMILESC1CCC2SCCCC2C1
InChIInChI=1S/C9H16S/c1-2-6-9-8(4-1)5-3-7-10-9/h8-9H,1-7H2
InChIKeyILOILTHGYLSHSI-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.07
Rot. Bonds

About 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene

3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene (PubChem CID 574946) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene
PubChem CID574946
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene
SMILESC1CCC2SCCCC2C1
InChIInChI=1S/C9H16S/c1-2-6-9-8(4-1)5-3-7-10-9/h8-9H,1-7H2
InChIKeyILOILTHGYLSHSI-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene (CID 574946) is 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene is C1CCC2SCCCC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene?
The InChIKey is ILOILTHGYLSHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-2-6-9-8(4-1)5-3-7-10-9/h8-9H,1-7H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene?
3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene has a molecular weight of 156.29 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene is sourced from PubChem (CID 574946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).