2,5-dimethyl-4-methylidenehex-2-ene-3-thiol

C9H16S — CID 131975320

IUPAC2,5-dimethyl-4-methylidenehex-2-ene-3-thiol
SMILESC=C(C(S)=C(C)C)C(C)C
InChIInChI=1S/C9H16S/c1-6(2)8(5)9(10)7(3)4/h6,10H,5H2,1-4H3
InChIKeyLYVNETAFZXOMAR-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.42
Rot. Bonds2

About 2,5-dimethyl-4-methylidenehex-2-ene-3-thiol

2,5-dimethyl-4-methylidenehex-2-ene-3-thiol (PubChem CID 131975320) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 2,5-dimethyl-4-methylidenehex-2-ene-3-thiol.

Molecular Properties

Compound Name2,5-dimethyl-4-methylidenehex-2-ene-3-thiol
PubChem CID131975320
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name2,5-dimethyl-4-methylidenehex-2-ene-3-thiol
SMILESC=C(C(S)=C(C)C)C(C)C
InChIInChI=1S/C9H16S/c1-6(2)8(5)9(10)7(3)4/h6,10H,5H2,1-4H3
InChIKeyLYVNETAFZXOMAR-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.42
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

2,3-difluoro-5-methyl-4-methylidenehex-2-ene
CID 123737950
2,3-dimethylbutane;bis(2,3-dimethylbut-1-ene)
CID 158413804
(Z)-3,5-dimethyl-4-methylidenehex-2-ene;propane
CID 145319399
N,N,2,4-tetramethyl-3-methylidenepent-1-en-1-amine
CID 123516073
(Z)-3,4-dimethylpent-2-ene-2-thiol
CID 176996545
(E)-3,5-dimethyl-4-methylidenehex-2-enoic acid
CID 159434204
acetic acid;3-methylbut-1-en-2-ol
CID 71446576
1-(3-methylbut-1-en-2-yl)-2-prop-1-en-2-ylcyclopentene
CID 144672215
(2Z,4E)-5-bromo-7-methyl-6-methylideneocta-2,4-diene
CID 172586692
cyclodecane;3-methyl-2-methylidenebutanoic acid
CID 67190499
N,N,3-trimethyl-2-methylidenebutanamide
CID 57080569
methyl 3-methyl-2-methylidenebutanoate
CID 534902

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-methylidenehex-2-ene-3-thiol?
The IUPAC name of 2,5-dimethyl-4-methylidenehex-2-ene-3-thiol (CID 131975320) is 2,5-dimethyl-4-methylidenehex-2-ene-3-thiol.
What is the SMILES notation for 2,5-dimethyl-4-methylidenehex-2-ene-3-thiol?
The canonical SMILES for 2,5-dimethyl-4-methylidenehex-2-ene-3-thiol is C=C(C(S)=C(C)C)C(C)C.
What is the InChIKey of 2,5-dimethyl-4-methylidenehex-2-ene-3-thiol?
The InChIKey is LYVNETAFZXOMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-6(2)8(5)9(10)7(3)4/h6,10H,5H2,1-4H3.
What are the key properties of 2,5-dimethyl-4-methylidenehex-2-ene-3-thiol?
2,5-dimethyl-4-methylidenehex-2-ene-3-thiol has a molecular weight of 156.29 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-methylidenehex-2-ene-3-thiol is sourced from PubChem (CID 131975320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).