2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione

C7H8OS — CID 87967210

IUPAC2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione
SMILESOCC1=CC=CCC1=S
InChIInChI=1S/C7H8OS/c8-5-6-3-1-2-4-7(6)9/h1-3,8H,4-5H2
InChIKeyNXVMIOCHPGOTAV-UHFFFAOYSA-N
MW140.21 g/mol
LogP1.23
Rot. Bonds1

About 2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione

2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione (PubChem CID 87967210) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione
PubChem CID87967210
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione
SMILESOCC1=CC=CCC1=S
InChIInChI=1S/C7H8OS/c8-5-6-3-1-2-4-7(6)9/h1-3,8H,4-5H2
InChIKeyNXVMIOCHPGOTAV-UHFFFAOYSA-N
XLogP1.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione (CID 87967210) is 2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione is OCC1=CC=CCC1=S.
What is the InChIKey of 2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione?
The InChIKey is NXVMIOCHPGOTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c8-5-6-3-1-2-4-7(6)9/h1-3,8H,4-5H2.
What are the key properties of 2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione?
2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione has a molecular weight of 140.21 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87967210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).