hex-5-ene-2-thiol

C6H12S — CID 12575095

IUPAChex-5-ene-2-thiol
SMILESC=CCCC(C)S
InChIInChI=1S/C6H12S/c1-3-4-5-6(2)7/h3,6-7H,1,4-5H2,2H3
InChIKeyLTIMHZJCGBIMEM-UHFFFAOYSA-N
MW116.23 g/mol
LogP2.27
Rot. Bonds3

About hex-5-ene-2-thiol

hex-5-ene-2-thiol (PubChem CID 12575095) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is hex-5-ene-2-thiol.

Molecular Properties

Compound Namehex-5-ene-2-thiol
PubChem CID12575095
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Namehex-5-ene-2-thiol
SMILESC=CCCC(C)S
InChIInChI=1S/C6H12S/c1-3-4-5-6(2)7/h3,6-7H,1,4-5H2,2H3
InChIKeyLTIMHZJCGBIMEM-UHFFFAOYSA-N
XLogP2.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 52.27
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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Related Compounds

4-ethyloct-7-ene-2-thiol
CID 134526669
bis(buta-1,3-diene);5-methylhex-1-ene
CID 174724270
(3S)-3-methylhepta-1,6-diene
CID 145257056
ethane;4-methylocta-1,7-diene
CID 144616064
(4R)-4-propan-2-ylocta-1,7-diene
CID 59911119
(2R,3S)-hept-6-ene-2,3-diol
CID 102384670
(5S)-6-iodo-5-methylhex-1-ene
CID 14470371
hex-5-en-2-yl-methyl-methylideneazanium
CID 123858998
5,6,8-trimethylnon-1-ene
CID 123478459
4,5-dimethylnon-8-en-2-amine
CID 123559752
5-methoxy-6-methylhept-1-ene
CID 23385176
2-methyloct-7-ene-3,4-diol
CID 103456684

Frequently Asked Questions

What is the IUPAC name of hex-5-ene-2-thiol?
The IUPAC name of hex-5-ene-2-thiol (CID 12575095) is hex-5-ene-2-thiol.
What is the SMILES notation for hex-5-ene-2-thiol?
The canonical SMILES for hex-5-ene-2-thiol is C=CCCC(C)S.
What is the InChIKey of hex-5-ene-2-thiol?
The InChIKey is LTIMHZJCGBIMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-3-4-5-6(2)7/h3,6-7H,1,4-5H2,2H3.
What are the key properties of hex-5-ene-2-thiol?
hex-5-ene-2-thiol has a molecular weight of 116.23 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ene-2-thiol is sourced from PubChem (CID 12575095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).