1-but-2-enylsulfanyl-3-methylbutane

C9H18S — CID 163192317

IUPAC1-but-2-enylsulfanyl-3-methylbutane
SMILESCC=CCSCCC(C)C
InChIInChI=1S/C9H18S/c1-4-5-7-10-8-6-9(2)3/h4-5,9H,6-8H2,1-3H3
InChIKeyQGWYQEOLIOJXDJ-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.34
Rot. Bonds5

About 1-but-2-enylsulfanyl-3-methylbutane

1-but-2-enylsulfanyl-3-methylbutane (PubChem CID 163192317) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 1-but-2-enylsulfanyl-3-methylbutane.

Molecular Properties

Compound Name1-but-2-enylsulfanyl-3-methylbutane
PubChem CID163192317
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name1-but-2-enylsulfanyl-3-methylbutane
SMILESCC=CCSCCC(C)C
InChIInChI=1S/C9H18S/c1-4-5-7-10-8-6-9(2)3/h4-5,9H,6-8H2,1-3H3
InChIKeyQGWYQEOLIOJXDJ-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.34
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-2-enylsulfanyl-3-methylbutane?
The IUPAC name of 1-but-2-enylsulfanyl-3-methylbutane (CID 163192317) is 1-but-2-enylsulfanyl-3-methylbutane.
What is the SMILES notation for 1-but-2-enylsulfanyl-3-methylbutane?
The canonical SMILES for 1-but-2-enylsulfanyl-3-methylbutane is CC=CCSCCC(C)C.
What is the InChIKey of 1-but-2-enylsulfanyl-3-methylbutane?
The InChIKey is QGWYQEOLIOJXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-4-5-7-10-8-6-9(2)3/h4-5,9H,6-8H2,1-3H3.
What are the key properties of 1-but-2-enylsulfanyl-3-methylbutane?
1-but-2-enylsulfanyl-3-methylbutane has a molecular weight of 158.31 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enylsulfanyl-3-methylbutane is sourced from PubChem (CID 163192317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).