cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol

C7H8OS — CID 163804141

IUPACcyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol
SMILESOC(S)C1=C=CC=CC1
InChIInChI=1S/C7H8OS/c8-7(9)6-4-2-1-3-5-6/h1-3,7-9H,4H2
InChIKeyNHNRAXDTPFNXBL-UHFFFAOYSA-N
MW140.21 g/mol
LogP1.28
Rot. Bonds1

About cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol

cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol (PubChem CID 163804141) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol.

Molecular Properties

Compound Namecyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol
PubChem CID163804141
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Namecyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol
SMILESOC(S)C1=C=CC=CC1
InChIInChI=1S/C7H8OS/c8-7(9)6-4-2-1-3-5-6/h1-3,7-9H,4H2
InChIKeyNHNRAXDTPFNXBL-UHFFFAOYSA-N
XLogP1.28
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-2-sulfanylethanol;yttrium
CID 59775673
2-(Hydroxymethyl)cyclohexa-2,4-diene-1-thione
CID 87967210
(3E,5Z)-3-methyl-6-sulfanylhexa-3,5-dien-1-ol
CID 89366187
(3E,5Z)-3-methyl-6-sulfanylhexa-3,5-dien-2-ol
CID 117916834
3-(6-Sulfanylcyclohexa-1,3-dien-1-yl)prop-2-en-1-ol
CID 123766485
(3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol
CID 138738701
(2-Sulfanylcyclohexa-1,3-dien-1-yl)methanol
CID 144283911
(3E)-3-ethenyl-4-(sulfanylmethyl)hexa-3,5-dien-1-ol
CID 144842857
(6-Sulfanylcyclohexa-1,5-dien-1-yl)methanol
CID 147651338
(3Z,5E)-3-ethenyl-5-(sulfanylmethyl)hepta-3,5-dien-1-ol
CID 153591761
(5-Sulfanylcyclohexa-1,3-dien-1-yl)methanol
CID 167016789
(4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol
CID 167102742

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol?
The IUPAC name of cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol (CID 163804141) is cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol.
What is the SMILES notation for cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol?
The canonical SMILES for cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol is OC(S)C1=C=CC=CC1.
What is the InChIKey of cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol?
The InChIKey is NHNRAXDTPFNXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c8-7(9)6-4-2-1-3-5-6/h1-3,7-9H,4H2.
What are the key properties of cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol?
cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol has a molecular weight of 140.21 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,2,4-trien-1-yl(sulfanyl)methanol is sourced from PubChem (CID 163804141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).