6-heptan-3-ylcyclohexa-1,3-diene-1-thiol

C13H22S — CID 166797315

IUPAC6-heptan-3-ylcyclohexa-1,3-diene-1-thiol
SMILESCCCCC(CC)C1CC=CC=C1S
InChIInChI=1S/C13H22S/c1-3-5-8-11(4-2)12-9-6-7-10-13(12)14/h6-7,10-12,14H,3-5,8-9H2,1-2H3
InChIKeyOXCKIRJANCMPOY-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.59
Rot. Bonds5

About 6-heptan-3-ylcyclohexa-1,3-diene-1-thiol

6-heptan-3-ylcyclohexa-1,3-diene-1-thiol (PubChem CID 166797315) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 6-heptan-3-ylcyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name6-heptan-3-ylcyclohexa-1,3-diene-1-thiol
PubChem CID166797315
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name6-heptan-3-ylcyclohexa-1,3-diene-1-thiol
SMILESCCCCC(CC)C1CC=CC=C1S
InChIInChI=1S/C13H22S/c1-3-5-8-11(4-2)12-9-6-7-10-13(12)14/h6-7,10-12,14H,3-5,8-9H2,1-2H3
InChIKeyOXCKIRJANCMPOY-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-heptan-3-ylcyclohexa-1,3-diene-1-thiol?
The IUPAC name of 6-heptan-3-ylcyclohexa-1,3-diene-1-thiol (CID 166797315) is 6-heptan-3-ylcyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 6-heptan-3-ylcyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 6-heptan-3-ylcyclohexa-1,3-diene-1-thiol is CCCCC(CC)C1CC=CC=C1S.
What is the InChIKey of 6-heptan-3-ylcyclohexa-1,3-diene-1-thiol?
The InChIKey is OXCKIRJANCMPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-3-5-8-11(4-2)12-9-6-7-10-13(12)14/h6-7,10-12,14H,3-5,8-9H2,1-2H3.
What are the key properties of 6-heptan-3-ylcyclohexa-1,3-diene-1-thiol?
6-heptan-3-ylcyclohexa-1,3-diene-1-thiol has a molecular weight of 210.39 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptan-3-ylcyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 166797315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).