2-(ethylsulfanylmethyl)buta-1,3-diene

C7H12S — CID 15026670

IUPAC2-(ethylsulfanylmethyl)buta-1,3-diene
SMILESC=CC(=C)CSCC
InChIInChI=1S/C7H12S/c1-4-7(3)6-8-5-2/h4H,1,3,5-6H2,2H3
InChIKeyIWPPRLRLWQNTEO-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.48
Rot. Bonds4

About 2-(ethylsulfanylmethyl)buta-1,3-diene

2-(ethylsulfanylmethyl)buta-1,3-diene (PubChem CID 15026670) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)buta-1,3-diene.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)buta-1,3-diene
PubChem CID15026670
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name2-(ethylsulfanylmethyl)buta-1,3-diene
SMILESC=CC(=C)CSCC
InChIInChI=1S/C7H12S/c1-4-7(3)6-8-5-2/h4H,1,3,5-6H2,2H3
InChIKeyIWPPRLRLWQNTEO-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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-Butene, 2-methyl-4-(methylthio)-
CID 6453823
4-(Methylsulfanyl)but-1-ene
CID 548387
(1Z)-1-(Ethylthio)-3-methyl-1,3-butadiene
CID 13115305
1,3-Butadiene, 1-(ethylthio)-3-methyl-
CID 5369202
(1Z)-1-tert-butylsulfanyl-3-methylbuta-1,3-diene
CID 13115309
1-Ethylthio-3-methyl-1,3-butadiene
CID 567276
2-But-3-enylsulfanyl-2-methylpropane
CID 12385580
Isoprenyl thioether
CID 129653619
Methylene-4h(6h)-thiopyran
CID 129795680
1,3-Dimethylthiophen-1-ium
CID 138976343
1-Pentene, 4-(ethylthio)-
CID 12297821
Vyfznrobjzgodz-uhfffaoysa-
CID 15026669

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)buta-1,3-diene?
The IUPAC name of 2-(ethylsulfanylmethyl)buta-1,3-diene (CID 15026670) is 2-(ethylsulfanylmethyl)buta-1,3-diene.
What is the SMILES notation for 2-(ethylsulfanylmethyl)buta-1,3-diene?
The canonical SMILES for 2-(ethylsulfanylmethyl)buta-1,3-diene is C=CC(=C)CSCC.
What is the InChIKey of 2-(ethylsulfanylmethyl)buta-1,3-diene?
The InChIKey is IWPPRLRLWQNTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-4-7(3)6-8-5-2/h4H,1,3,5-6H2,2H3.
What are the key properties of 2-(ethylsulfanylmethyl)buta-1,3-diene?
2-(ethylsulfanylmethyl)buta-1,3-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 2-(ethylsulfanylmethyl)buta-1,3-diene is sourced from PubChem (CID 15026670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).