1-but-3-enylsulfanylbutane

C8H16S — CID 14112203

IUPAC1-but-3-enylsulfanylbutane
SMILESC=CCCSCCCC
InChIInChI=1S/C8H16S/c1-3-5-7-9-8-6-4-2/h3H,1,4-8H2,2H3
InChIKeyMQXKUWHOMRSWCE-UHFFFAOYSA-N
MW144.28 g/mol
LogP3.10
Rot. Bonds6

About 1-but-3-enylsulfanylbutane

1-but-3-enylsulfanylbutane (PubChem CID 14112203) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is 1-but-3-enylsulfanylbutane.

Molecular Properties

Compound Name1-but-3-enylsulfanylbutane
PubChem CID14112203
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Name1-but-3-enylsulfanylbutane
SMILESC=CCCSCCCC
InChIInChI=1S/C8H16S/c1-3-5-7-9-8-6-4-2/h3H,1,4-8H2,2H3
InChIKeyMQXKUWHOMRSWCE-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylsulfanylbutane?
The IUPAC name of 1-but-3-enylsulfanylbutane (CID 14112203) is 1-but-3-enylsulfanylbutane.
What is the SMILES notation for 1-but-3-enylsulfanylbutane?
The canonical SMILES for 1-but-3-enylsulfanylbutane is C=CCCSCCCC.
What is the InChIKey of 1-but-3-enylsulfanylbutane?
The InChIKey is MQXKUWHOMRSWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S/c1-3-5-7-9-8-6-4-2/h3H,1,4-8H2,2H3.
What are the key properties of 1-but-3-enylsulfanylbutane?
1-but-3-enylsulfanylbutane has a molecular weight of 144.28 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylsulfanylbutane is sourced from PubChem (CID 14112203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).