4-methylsulfanylpenta-1,3-diene

C6H10S — CID 87276762

IUPAC4-methylsulfanylpenta-1,3-diene
SMILESC=CC=C(C)SC
InChIInChI=1S/C6H10S/c1-4-5-6(2)7-3/h4-5H,1H2,2-3H3
InChIKeyPMFKSZCEGMQZBC-UHFFFAOYSA-N
MW114.21 g/mol
LogP2.44
Rot. Bonds2

About 4-methylsulfanylpenta-1,3-diene

4-methylsulfanylpenta-1,3-diene (PubChem CID 87276762) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is 4-methylsulfanylpenta-1,3-diene.

Molecular Properties

Compound Name4-methylsulfanylpenta-1,3-diene
PubChem CID87276762
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Name4-methylsulfanylpenta-1,3-diene
SMILESC=CC=C(C)SC
InChIInChI=1S/C6H10S/c1-4-5-6(2)7-3/h4-5H,1H2,2-3H3
InChIKeyPMFKSZCEGMQZBC-UHFFFAOYSA-N
XLogP2.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylpenta-1,3-diene?
The IUPAC name of 4-methylsulfanylpenta-1,3-diene (CID 87276762) is 4-methylsulfanylpenta-1,3-diene.
What is the SMILES notation for 4-methylsulfanylpenta-1,3-diene?
The canonical SMILES for 4-methylsulfanylpenta-1,3-diene is C=CC=C(C)SC.
What is the InChIKey of 4-methylsulfanylpenta-1,3-diene?
The InChIKey is PMFKSZCEGMQZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c1-4-5-6(2)7-3/h4-5H,1H2,2-3H3.
What are the key properties of 4-methylsulfanylpenta-1,3-diene?
4-methylsulfanylpenta-1,3-diene has a molecular weight of 114.21 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylpenta-1,3-diene is sourced from PubChem (CID 87276762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).