1-propylsulfanylbuta-1,3-diene

C7H12S — CID 91020303

IUPAC1-propylsulfanylbuta-1,3-diene
SMILESC=CC=CSCCC
InChIInChI=1S/C7H12S/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6H2,2H3
InChIKeyLLAVCQNMZFCMOM-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.83
Rot. Bonds4

About 1-propylsulfanylbuta-1,3-diene

1-propylsulfanylbuta-1,3-diene (PubChem CID 91020303) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 1-propylsulfanylbuta-1,3-diene.

Molecular Properties

Compound Name1-propylsulfanylbuta-1,3-diene
PubChem CID91020303
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name1-propylsulfanylbuta-1,3-diene
SMILESC=CC=CSCCC
InChIInChI=1S/C7H12S/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6H2,2H3
InChIKeyLLAVCQNMZFCMOM-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Allyl methyl sulfide
CID 66282
Methyl 1-propenyl sulfide
CID 637915
3-(Propylthio)propene
CID 98781
Di-1-propenyl sulfide
CID 5370448
Methyl 1-(1-propenylthio)propyl disulfide
CID 5352728
1-Propenyl propyl sulfide
CID 5366861
1-Propene-1-one, 3-(ethylthio)-
CID 123229
Allyl sec-butyl sulfide
CID 144394
Methyl 1-propenyl sulfide, (1Z)-
CID 5364225
Allyl isopropyl sulfide
CID 521309
1-(Methylthio)-1-propene
CID 142629
Di-1-propenyl sulfide, (Z,Z)-
CID 5463175

Frequently Asked Questions

What is the IUPAC name of 1-propylsulfanylbuta-1,3-diene?
The IUPAC name of 1-propylsulfanylbuta-1,3-diene (CID 91020303) is 1-propylsulfanylbuta-1,3-diene.
What is the SMILES notation for 1-propylsulfanylbuta-1,3-diene?
The canonical SMILES for 1-propylsulfanylbuta-1,3-diene is C=CC=CSCCC.
What is the InChIKey of 1-propylsulfanylbuta-1,3-diene?
The InChIKey is LLAVCQNMZFCMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6H2,2H3.
What are the key properties of 1-propylsulfanylbuta-1,3-diene?
1-propylsulfanylbuta-1,3-diene has a molecular weight of 128.24 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanylbuta-1,3-diene is sourced from PubChem (CID 91020303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).