3-methylidenehex-1-ene-2-thiol

C7H12S — CID 143714389

IUPAC3-methylidenehex-1-ene-2-thiol
SMILESC=C(S)C(=C)CCC
InChIInChI=1S/C7H12S/c1-4-5-6(2)7(3)8/h8H,2-5H2,1H3
InChIKeySKVFWBOLVFBXDA-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.79
Rot. Bonds3

About 3-methylidenehex-1-ene-2-thiol

3-methylidenehex-1-ene-2-thiol (PubChem CID 143714389) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 3-methylidenehex-1-ene-2-thiol.

Molecular Properties

Compound Name3-methylidenehex-1-ene-2-thiol
PubChem CID143714389
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name3-methylidenehex-1-ene-2-thiol
SMILESC=C(S)C(=C)CCC
InChIInChI=1S/C7H12S/c1-4-5-6(2)7(3)8/h8H,2-5H2,1H3
InChIKeySKVFWBOLVFBXDA-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethylideneoctane
CID 13294231
4-methylideneheptan-3-one
CID 13485259
2-methylidenepentanoic acid;hydrate
CID 88770361
4,7-dimethylidenedecane
CID 543440
N-hydroxy-2-methylidenepentanamide
CID 22256183
hex-2-ene-3-thiol
CID 173099237
methane;hexakis(2-methylpent-1-ene)
CID 175346690
azane;N-methyl-2-methylidenepentanamide
CID 174850650
2-methyl-5-methylideneoct-2-en-4-one
CID 123326322
2-methylidene-N,N-di(propan-2-yl)pentanamide
CID 87269106
CID 19979451
CID 19979451
sodium;hydride;2-methylpent-1-ene
CID 174251970

Frequently Asked Questions

What is the IUPAC name of 3-methylidenehex-1-ene-2-thiol?
The IUPAC name of 3-methylidenehex-1-ene-2-thiol (CID 143714389) is 3-methylidenehex-1-ene-2-thiol.
What is the SMILES notation for 3-methylidenehex-1-ene-2-thiol?
The canonical SMILES for 3-methylidenehex-1-ene-2-thiol is C=C(S)C(=C)CCC.
What is the InChIKey of 3-methylidenehex-1-ene-2-thiol?
The InChIKey is SKVFWBOLVFBXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-4-5-6(2)7(3)8/h8H,2-5H2,1H3.
What are the key properties of 3-methylidenehex-1-ene-2-thiol?
3-methylidenehex-1-ene-2-thiol has a molecular weight of 128.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenehex-1-ene-2-thiol is sourced from PubChem (CID 143714389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).