(2E)-3,7-dimethylocta-2,6-diene-1-thiol

C10H18S — CID 6365572

IUPAC(2E)-3,7-dimethylocta-2,6-diene-1-thiol
SMILESCC(C)=CCC/C(C)=C/CS
InChIInChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
InChIKeyFACAUSJJVBMWLV-JXMROGBWSA-N
MW170.32 g/mol
LogP3.61
Rot. Bonds4

About (2E)-3,7-dimethylocta-2,6-diene-1-thiol

(2E)-3,7-dimethylocta-2,6-diene-1-thiol (PubChem CID 6365572) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is (2E)-3,7-dimethylocta-2,6-diene-1-thiol.

Molecular Properties

Compound Name(2E)-3,7-dimethylocta-2,6-diene-1-thiol
PubChem CID6365572
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name(2E)-3,7-dimethylocta-2,6-diene-1-thiol
SMILESCC(C)=CCC/C(C)=C/CS
InChIInChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
InChIKeyFACAUSJJVBMWLV-JXMROGBWSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.61
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)-3,7-dimethylocta-2,6-diene-1-thiol?
The IUPAC name of (2E)-3,7-dimethylocta-2,6-diene-1-thiol (CID 6365572) is (2E)-3,7-dimethylocta-2,6-diene-1-thiol.
What is the SMILES notation for (2E)-3,7-dimethylocta-2,6-diene-1-thiol?
The canonical SMILES for (2E)-3,7-dimethylocta-2,6-diene-1-thiol is CC(C)=CCC/C(C)=C/CS.
What is the InChIKey of (2E)-3,7-dimethylocta-2,6-diene-1-thiol?
The InChIKey is FACAUSJJVBMWLV-JXMROGBWSA-N. The full InChI is InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+.
What are the key properties of (2E)-3,7-dimethylocta-2,6-diene-1-thiol?
(2E)-3,7-dimethylocta-2,6-diene-1-thiol has a molecular weight of 170.32 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethylocta-2,6-diene-1-thiol is sourced from PubChem (CID 6365572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).