3,4,4a,5-tetrahydro-2H-thiochromen-2-ol

C9H12OS — CID 141455226

IUPAC3,4,4a,5-tetrahydro-2H-thiochromen-2-ol
SMILESOC1CCC2CC=CC=C2S1
InChIInChI=1S/C9H12OS/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-2,4,7,9-10H,3,5-6H2
InChIKeySHPSHUPQWLCXJN-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.29
Rot. Bonds

About 3,4,4a,5-tetrahydro-2H-thiochromen-2-ol

3,4,4a,5-tetrahydro-2H-thiochromen-2-ol (PubChem CID 141455226) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydro-2H-thiochromen-2-ol.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-2H-thiochromen-2-ol
PubChem CID141455226
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3,4,4a,5-tetrahydro-2H-thiochromen-2-ol
SMILESOC1CCC2CC=CC=C2S1
InChIInChI=1S/C9H12OS/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-2,4,7,9-10H,3,5-6H2
InChIKeySHPSHUPQWLCXJN-UHFFFAOYSA-N
XLogP2.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5-tetrahydro-2H-thiochromen-2-ol?
The IUPAC name of 3,4,4a,5-tetrahydro-2H-thiochromen-2-ol (CID 141455226) is 3,4,4a,5-tetrahydro-2H-thiochromen-2-ol.
What is the SMILES notation for 3,4,4a,5-tetrahydro-2H-thiochromen-2-ol?
The canonical SMILES for 3,4,4a,5-tetrahydro-2H-thiochromen-2-ol is OC1CCC2CC=CC=C2S1.
What is the InChIKey of 3,4,4a,5-tetrahydro-2H-thiochromen-2-ol?
The InChIKey is SHPSHUPQWLCXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-2,4,7,9-10H,3,5-6H2.
What are the key properties of 3,4,4a,5-tetrahydro-2H-thiochromen-2-ol?
3,4,4a,5-tetrahydro-2H-thiochromen-2-ol has a molecular weight of 168.26 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5-tetrahydro-2H-thiochromen-2-ol is sourced from PubChem (CID 141455226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).