3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene

C7H12OS2 — CID 14025561

IUPAC3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene
SMILESC=CC(C)CC(SC)=S=O
InChIInChI=1S/C7H12OS2/c1-4-6(2)5-7(9-3)10-8/h4,6H,1,5H2,2-3H3
InChIKeyPKJMHTZDJHLWIB-UHFFFAOYSA-N
MW176.31 g/mol
LogP1.90
Rot. Bonds3

About 3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene

3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene (PubChem CID 14025561) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene.

Molecular Properties

Compound Name3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene
PubChem CID14025561
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene
SMILESC=CC(C)CC(SC)=S=O
InChIInChI=1S/C7H12OS2/c1-4-6(2)5-7(9-3)10-8/h4,6H,1,5H2,2-3H3
InChIKeyPKJMHTZDJHLWIB-UHFFFAOYSA-N
XLogP1.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene?
The IUPAC name of 3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene (CID 14025561) is 3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene.
What is the SMILES notation for 3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene?
The canonical SMILES for 3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene is C=CC(C)CC(SC)=S=O.
What is the InChIKey of 3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene?
The InChIKey is PKJMHTZDJHLWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-4-6(2)5-7(9-3)10-8/h4,6H,1,5H2,2-3H3.
What are the key properties of 3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene?
3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene has a molecular weight of 176.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylsulfanyl-5-sulfinylpent-1-ene is sourced from PubChem (CID 14025561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).