1-buta-1,3-dienylsulfanylbutane

C8H14S — CID 73186256

IUPAC1-buta-1,3-dienylsulfanylbutane
SMILESC=CC=CSCCCC
InChIInChI=1S/C8H14S/c1-3-5-7-9-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3
InChIKeyOYLXSIDEOHBWCU-UHFFFAOYSA-N
MW142.27 g/mol
LogP3.22
Rot. Bonds5

About 1-buta-1,3-dienylsulfanylbutane

1-buta-1,3-dienylsulfanylbutane (PubChem CID 73186256) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 1-buta-1,3-dienylsulfanylbutane.

Molecular Properties

Compound Name1-buta-1,3-dienylsulfanylbutane
PubChem CID73186256
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name1-buta-1,3-dienylsulfanylbutane
SMILESC=CC=CSCCCC
InChIInChI=1S/C8H14S/c1-3-5-7-9-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3
InChIKeyOYLXSIDEOHBWCU-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 53.22
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
3-(Propylthio)propene
CID 98781
Methyl 1-(1-propenylthio)propyl disulfide
CID 5352728
1-Propenyl propyl sulfide
CID 5366861
Allyl sec-butyl sulfide
CID 144394
1-(1-Propenylthio)propyl propyl disulfide
CID 5352790
6-Ethyl-4,5,7-trithia-2,8-decadiene
CID 5352375
1-Propenyl 1-(1-propenylthio)propyl disulfide
CID 131752500
(-)-1-(Methylthio)propyl 1-propenyl disulfide
CID 88159528
Sulfide, allyl pentyl
CID 525486
(E)-Ethyl-1-propenylsulfide
CID 5463369
Dicrotyl sulfide
CID 10964626

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dienylsulfanylbutane?
The IUPAC name of 1-buta-1,3-dienylsulfanylbutane (CID 73186256) is 1-buta-1,3-dienylsulfanylbutane.
What is the SMILES notation for 1-buta-1,3-dienylsulfanylbutane?
The canonical SMILES for 1-buta-1,3-dienylsulfanylbutane is C=CC=CSCCCC.
What is the InChIKey of 1-buta-1,3-dienylsulfanylbutane?
The InChIKey is OYLXSIDEOHBWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-3-5-7-9-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3.
What are the key properties of 1-buta-1,3-dienylsulfanylbutane?
1-buta-1,3-dienylsulfanylbutane has a molecular weight of 142.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dienylsulfanylbutane is sourced from PubChem (CID 73186256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).