4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol

C10H16OS — CID 173205888

IUPAC4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol
SMILESOCCCCSC1=CCCC=C1
InChIInChI=1S/C10H16OS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h2,6-7,11H,1,3-5,8-9H2
InChIKeyDSOKCEZNQNFFHJ-UHFFFAOYSA-N
MW184.30 g/mol
LogP2.73
Rot. Bonds5

About 4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol

4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol (PubChem CID 173205888) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol
PubChem CID173205888
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol
SMILESOCCCCSC1=CCCC=C1
InChIInChI=1S/C10H16OS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h2,6-7,11H,1,3-5,8-9H2
InChIKeyDSOKCEZNQNFFHJ-UHFFFAOYSA-N
XLogP2.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol?
The IUPAC name of 4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol (CID 173205888) is 4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol is OCCCCSC1=CCCC=C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol?
The InChIKey is DSOKCEZNQNFFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h2,6-7,11H,1,3-5,8-9H2.
What are the key properties of 4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol?
4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol has a molecular weight of 184.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-ylsulfanylbutan-1-ol is sourced from PubChem (CID 173205888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).