2,3-dimethylhex-5-ene-1-thiol

C8H16S — CID 88878108

IUPAC2,3-dimethylhex-5-ene-1-thiol
SMILESC=CCC(C)C(C)CS
InChIInChI=1S/C8H16S/c1-4-5-7(2)8(3)6-9/h4,7-9H,1,5-6H2,2-3H3
InChIKeyOPKVLLLXXLBJRC-UHFFFAOYSA-N
MW144.28 g/mol
LogP2.76
Rot. Bonds4

About 2,3-dimethylhex-5-ene-1-thiol

2,3-dimethylhex-5-ene-1-thiol (PubChem CID 88878108) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is 2,3-dimethylhex-5-ene-1-thiol.

Molecular Properties

Compound Name2,3-dimethylhex-5-ene-1-thiol
PubChem CID88878108
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Name2,3-dimethylhex-5-ene-1-thiol
SMILESC=CCC(C)C(C)CS
InChIInChI=1S/C8H16S/c1-4-5-7(2)8(3)6-9/h4,7-9H,1,5-6H2,2-3H3
InChIKeyOPKVLLLXXLBJRC-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.28
LogP ≤ 52.76
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 2,3-dimethylhex-5-ene-1-thiol?
The IUPAC name of 2,3-dimethylhex-5-ene-1-thiol (CID 88878108) is 2,3-dimethylhex-5-ene-1-thiol.
What is the SMILES notation for 2,3-dimethylhex-5-ene-1-thiol?
The canonical SMILES for 2,3-dimethylhex-5-ene-1-thiol is C=CCC(C)C(C)CS.
What is the InChIKey of 2,3-dimethylhex-5-ene-1-thiol?
The InChIKey is OPKVLLLXXLBJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S/c1-4-5-7(2)8(3)6-9/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of 2,3-dimethylhex-5-ene-1-thiol?
2,3-dimethylhex-5-ene-1-thiol has a molecular weight of 144.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhex-5-ene-1-thiol is sourced from PubChem (CID 88878108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).