2-methylsulfanylbuta-1,3-diene

C5H8S — CID 12836304

IUPAC2-methylsulfanylbuta-1,3-diene
SMILESC=CC(=C)SC
InChIInChI=1S/C5H8S/c1-4-5(2)6-3/h4H,1-2H2,3H3
InChIKeyMHCTWEGHIQDHLS-UHFFFAOYSA-N
MW100.19 g/mol
LogP2.05
Rot. Bonds2

About 2-methylsulfanylbuta-1,3-diene

2-methylsulfanylbuta-1,3-diene (PubChem CID 12836304) has the molecular formula C5H8S and a molecular weight of 100.19 g/mol. Its IUPAC name is 2-methylsulfanylbuta-1,3-diene.

Molecular Properties

Compound Name2-methylsulfanylbuta-1,3-diene
PubChem CID12836304
Molecular FormulaC5H8S
Molecular Weight100.19 g/mol
Exact Mass100.03
IUPAC Name2-methylsulfanylbuta-1,3-diene
SMILESC=CC(=C)SC
InChIInChI=1S/C5H8S/c1-4-5(2)6-3/h4H,1-2H2,3H3
InChIKeyMHCTWEGHIQDHLS-UHFFFAOYSA-N
XLogP2.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.19
LogP ≤ 52.05
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 2-methylsulfanylbuta-1,3-diene?
The IUPAC name of 2-methylsulfanylbuta-1,3-diene (CID 12836304) is 2-methylsulfanylbuta-1,3-diene.
What is the SMILES notation for 2-methylsulfanylbuta-1,3-diene?
The canonical SMILES for 2-methylsulfanylbuta-1,3-diene is C=CC(=C)SC.
What is the InChIKey of 2-methylsulfanylbuta-1,3-diene?
The InChIKey is MHCTWEGHIQDHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8S/c1-4-5(2)6-3/h4H,1-2H2,3H3.
What are the key properties of 2-methylsulfanylbuta-1,3-diene?
2-methylsulfanylbuta-1,3-diene has a molecular weight of 100.19 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylbuta-1,3-diene is sourced from PubChem (CID 12836304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).