2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione

C10H12OS — CID 87216966

IUPAC2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione
SMILESCC(O)C=CC1=CC=CCC1=S
InChIInChI=1S/C10H12OS/c1-8(11)6-7-9-4-2-3-5-10(9)12/h2-4,6-8,11H,5H2,1H3
InChIKeyMQLWIANRSGMVBX-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.18
Rot. Bonds2

About 2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione

2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione (PubChem CID 87216966) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione
PubChem CID87216966
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione
SMILESCC(O)C=CC1=CC=CCC1=S
InChIInChI=1S/C10H12OS/c1-8(11)6-7-9-4-2-3-5-10(9)12/h2-4,6-8,11H,5H2,1H3
InChIKeyMQLWIANRSGMVBX-UHFFFAOYSA-N
XLogP2.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.18
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-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione (CID 87216966) is 2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione is CC(O)C=CC1=CC=CCC1=S.
What is the InChIKey of 2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione?
The InChIKey is MQLWIANRSGMVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-8(11)6-7-9-4-2-3-5-10(9)12/h2-4,6-8,11H,5H2,1H3.
What are the key properties of 2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione?
2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione has a molecular weight of 180.27 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybut-1-enyl)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87216966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).