(2E)-2,6-dimethylhepta-2,6-diene-1-thiol

C9H16S — CID 20609700

IUPAC(2E)-2,6-dimethylhepta-2,6-diene-1-thiol
SMILESC=C(C)CC/C=C(\C)CS
InChIInChI=1S/C9H16S/c1-8(2)5-4-6-9(3)7-10/h6,10H,1,4-5,7H2,2-3H3/b9-6+
InChIKeyWVYAUOIARMCMJJ-RMKNXTFCSA-N
MW156.29 g/mol
LogP3.22
Rot. Bonds4

About (2E)-2,6-dimethylhepta-2,6-diene-1-thiol

(2E)-2,6-dimethylhepta-2,6-diene-1-thiol (PubChem CID 20609700) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is (2E)-2,6-dimethylhepta-2,6-diene-1-thiol.

Molecular Properties

Compound Name(2E)-2,6-dimethylhepta-2,6-diene-1-thiol
PubChem CID20609700
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name(2E)-2,6-dimethylhepta-2,6-diene-1-thiol
SMILESC=C(C)CC/C=C(\C)CS
InChIInChI=1S/C9H16S/c1-8(2)5-4-6-9(3)7-10/h6,10H,1,4-5,7H2,2-3H3/b9-6+
InChIKeyWVYAUOIARMCMJJ-RMKNXTFCSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2,6-dimethylhepta-2,6-diene-1-thiol?
The IUPAC name of (2E)-2,6-dimethylhepta-2,6-diene-1-thiol (CID 20609700) is (2E)-2,6-dimethylhepta-2,6-diene-1-thiol.
What is the SMILES notation for (2E)-2,6-dimethylhepta-2,6-diene-1-thiol?
The canonical SMILES for (2E)-2,6-dimethylhepta-2,6-diene-1-thiol is C=C(C)CC/C=C(\C)CS.
What is the InChIKey of (2E)-2,6-dimethylhepta-2,6-diene-1-thiol?
The InChIKey is WVYAUOIARMCMJJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H16S/c1-8(2)5-4-6-9(3)7-10/h6,10H,1,4-5,7H2,2-3H3/b9-6+.
What are the key properties of (2E)-2,6-dimethylhepta-2,6-diene-1-thiol?
(2E)-2,6-dimethylhepta-2,6-diene-1-thiol has a molecular weight of 156.29 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2,6-dimethylhepta-2,6-diene-1-thiol is sourced from PubChem (CID 20609700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).