3,4,4a,5,6,7-hexahydro-2H-thiochromene

C9H14S — CID 91103360

IUPAC3,4,4a,5,6,7-hexahydro-2H-thiochromene
SMILESC1=C2SCCCC2CCC1
InChIInChI=1S/C9H14S/c1-2-6-9-8(4-1)5-3-7-10-9/h6,8H,1-5,7H2
InChIKeyGSTULNXLPJHLHN-UHFFFAOYSA-N
MW154.28 g/mol
LogP3.20
Rot. Bonds

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

3,4,4a,5,6,7-hexahydro-2H-thiochromene (PubChem CID 91103360) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-thiochromene.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-thiochromene
PubChem CID91103360
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-thiochromene
SMILESC1=C2SCCCC2CCC1
InChIInChI=1S/C9H14S/c1-2-6-9-8(4-1)5-3-7-10-9/h6,8H,1-5,7H2
InChIKeyGSTULNXLPJHLHN-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 53.20
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-hexahydro-2H-thiochromene?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-thiochromene (CID 91103360) is 3,4,4a,5,6,7-hexahydro-2H-thiochromene.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-thiochromene?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-thiochromene is C1=C2SCCCC2CCC1.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-thiochromene?
The InChIKey is GSTULNXLPJHLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-2-6-9-8(4-1)5-3-7-10-9/h6,8H,1-5,7H2.
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-thiochromene?
3,4,4a,5,6,7-hexahydro-2H-thiochromene has a molecular weight of 154.28 g/mol, XLogP of 3.20, 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-hexahydro-2H-thiochromene is sourced from PubChem (CID 91103360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).