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

C9H12OS — CID 174812714

IUPAC3,4,4a,5-tetrahydro-2H-thiochromen-4-ol
SMILESOC1CCSC2=CC=CCC21
InChIInChI=1S/C9H12OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-2,4,7-8,10H,3,5-6H2
InChIKeyTUMBOGDDFMDMGB-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.94
Rot. Bonds

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

3,4,4a,5-tetrahydro-2H-thiochromen-4-ol (PubChem CID 174812714) 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-4-ol.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-2H-thiochromen-4-ol
PubChem CID174812714
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3,4,4a,5-tetrahydro-2H-thiochromen-4-ol
SMILESOC1CCSC2=CC=CCC21
InChIInChI=1S/C9H12OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-2,4,7-8,10H,3,5-6H2
InChIKeyTUMBOGDDFMDMGB-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
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-4-ol?
The IUPAC name of 3,4,4a,5-tetrahydro-2H-thiochromen-4-ol (CID 174812714) is 3,4,4a,5-tetrahydro-2H-thiochromen-4-ol.
What is the SMILES notation for 3,4,4a,5-tetrahydro-2H-thiochromen-4-ol?
The canonical SMILES for 3,4,4a,5-tetrahydro-2H-thiochromen-4-ol is OC1CCSC2=CC=CCC21.
What is the InChIKey of 3,4,4a,5-tetrahydro-2H-thiochromen-4-ol?
The InChIKey is TUMBOGDDFMDMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-2,4,7-8,10H,3,5-6H2.
What are the key properties of 3,4,4a,5-tetrahydro-2H-thiochromen-4-ol?
3,4,4a,5-tetrahydro-2H-thiochromen-4-ol has a molecular weight of 168.26 g/mol, XLogP of 1.94, 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-4-ol is sourced from PubChem (CID 174812714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).