3-methylsulfanylhexa-1,5-diene

C7H12S — CID 15140111

IUPAC3-methylsulfanylhexa-1,5-diene
SMILESC=CCC(C=C)SC
InChIInChI=1S/C7H12S/c1-4-6-7(5-2)8-3/h4-5,7H,1-2,6H2,3H3
InChIKeyLNRYGQNFAUQNBK-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.48
Rot. Bonds4

About 3-methylsulfanylhexa-1,5-diene

3-methylsulfanylhexa-1,5-diene (PubChem CID 15140111) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 3-methylsulfanylhexa-1,5-diene.

Molecular Properties

Compound Name3-methylsulfanylhexa-1,5-diene
PubChem CID15140111
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name3-methylsulfanylhexa-1,5-diene
SMILESC=CCC(C=C)SC
InChIInChI=1S/C7H12S/c1-4-6-7(5-2)8-3/h4-5,7H,1-2,6H2,3H3
InChIKeyLNRYGQNFAUQNBK-UHFFFAOYSA-N
XLogP2.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylhexa-1,5-diene?
The IUPAC name of 3-methylsulfanylhexa-1,5-diene (CID 15140111) is 3-methylsulfanylhexa-1,5-diene.
What is the SMILES notation for 3-methylsulfanylhexa-1,5-diene?
The canonical SMILES for 3-methylsulfanylhexa-1,5-diene is C=CCC(C=C)SC.
What is the InChIKey of 3-methylsulfanylhexa-1,5-diene?
The InChIKey is LNRYGQNFAUQNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-4-6-7(5-2)8-3/h4-5,7H,1-2,6H2,3H3.
What are the key properties of 3-methylsulfanylhexa-1,5-diene?
3-methylsulfanylhexa-1,5-diene has a molecular weight of 128.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylhexa-1,5-diene is sourced from PubChem (CID 15140111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).