5-methylhex-4-ene-1-thiol

C7H14S — CID 123779789

IUPAC5-methylhex-4-ene-1-thiol
SMILESCC(C)=CCCCS
InChIInChI=1S/C7H14S/c1-7(2)5-3-4-6-8/h5,8H,3-4,6H2,1-2H3
InChIKeyMLHAFFIXRVBUHY-UHFFFAOYSA-N
MW130.26 g/mol
LogP2.66
Rot. Bonds3

About 5-methylhex-4-ene-1-thiol

5-methylhex-4-ene-1-thiol (PubChem CID 123779789) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is 5-methylhex-4-ene-1-thiol.

Molecular Properties

Compound Name5-methylhex-4-ene-1-thiol
PubChem CID123779789
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Name5-methylhex-4-ene-1-thiol
SMILESCC(C)=CCCCS
InChIInChI=1S/C7H14S/c1-7(2)5-3-4-6-8/h5,8H,3-4,6H2,1-2H3
InChIKeyMLHAFFIXRVBUHY-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-deuterio-2-methylhept-2-ene
CID 175923111
2-methylhenicos-2-ene;dihydrobromide
CID 175068359
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
6-methoxy-2-methylhex-2-ene
CID 59087760
N,5-dimethylhex-4-en-1-amine;ethane
CID 145111229
2,8-dimethylnona-2,7-dienenitrile
CID 162785101
S-tert-butyl 6-methylhept-5-enethioate
CID 86189138
copper(1+);2-methylhept-2-ene
CID 154722359
(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
CID 5362831
20-methylhenicos-19-enamide
CID 87478015
8-methylnon-7-en-2-yn-1-ol
CID 130127240
2,7-dimethyloct-6-ene-1,2-diol
CID 10654785

Frequently Asked Questions

What is the IUPAC name of 5-methylhex-4-ene-1-thiol?
The IUPAC name of 5-methylhex-4-ene-1-thiol (CID 123779789) is 5-methylhex-4-ene-1-thiol.
What is the SMILES notation for 5-methylhex-4-ene-1-thiol?
The canonical SMILES for 5-methylhex-4-ene-1-thiol is CC(C)=CCCCS.
What is the InChIKey of 5-methylhex-4-ene-1-thiol?
The InChIKey is MLHAFFIXRVBUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S/c1-7(2)5-3-4-6-8/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 5-methylhex-4-ene-1-thiol?
5-methylhex-4-ene-1-thiol has a molecular weight of 130.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-4-ene-1-thiol is sourced from PubChem (CID 123779789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).