3,4,5,6-tetrahydro-1H-isothiochromen-4-ol

C9H12OS — CID 140994155

IUPAC3,4,5,6-tetrahydro-1H-isothiochromen-4-ol
SMILESOC1CSCC2=C1CCC=C2
InChIInChI=1S/C9H12OS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1,3,9-10H,2,4-6H2
InChIKeyXZXYIARCMLROLR-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.74
Rot. Bonds

About 3,4,5,6-tetrahydro-1H-isothiochromen-4-ol

3,4,5,6-tetrahydro-1H-isothiochromen-4-ol (PubChem CID 140994155) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3,4,5,6-tetrahydro-1H-isothiochromen-4-ol.

Molecular Properties

Compound Name3,4,5,6-tetrahydro-1H-isothiochromen-4-ol
PubChem CID140994155
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3,4,5,6-tetrahydro-1H-isothiochromen-4-ol
SMILESOC1CSCC2=C1CCC=C2
InChIInChI=1S/C9H12OS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1,3,9-10H,2,4-6H2
InChIKeyXZXYIARCMLROLR-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1,6,7,11-Tetrahydrobenzo[d][1]benzothiepin-11-ol
CID 20232264
4a,6,10,11-Tetrahydrobenzo[d][1]benzothiepin-11-ol
CID 54471420
1-Cyclohexa-1,3-dien-1-yl-2-(trimethyl-lambda4-sulfanyl)ethanol
CID 123682573
4-(4-Methylcyclohex-2-en-1-yl)sulfanylcyclohex-2-en-1-ol
CID 144225126
2,3,4,5-Tetrahydro-1-benzothiophen-4-ol
CID 145675117
1,4-Dihydro-2-benzothiophen-4-ol
CID 152366496
1-Thiopyran-1-ylcyclohex-2-ene-1,4-diol
CID 173228505
(8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol
CID 174278039
1-(2-Methylsulfanylcyclohexa-1,3-dien-1-yl)ethanol
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(9S)-11-ethenyl-1,5-dithiaspiro[5.5]undec-10-en-9-ol
CID 10537345

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydro-1H-isothiochromen-4-ol?
The IUPAC name of 3,4,5,6-tetrahydro-1H-isothiochromen-4-ol (CID 140994155) is 3,4,5,6-tetrahydro-1H-isothiochromen-4-ol.
What is the SMILES notation for 3,4,5,6-tetrahydro-1H-isothiochromen-4-ol?
The canonical SMILES for 3,4,5,6-tetrahydro-1H-isothiochromen-4-ol is OC1CSCC2=C1CCC=C2.
What is the InChIKey of 3,4,5,6-tetrahydro-1H-isothiochromen-4-ol?
The InChIKey is XZXYIARCMLROLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1,3,9-10H,2,4-6H2.
What are the key properties of 3,4,5,6-tetrahydro-1H-isothiochromen-4-ol?
3,4,5,6-tetrahydro-1H-isothiochromen-4-ol has a molecular weight of 168.26 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydro-1H-isothiochromen-4-ol is sourced from PubChem (CID 140994155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).