3-butylsulfanylpent-2-ene

C9H18S — CID 74038440

IUPAC3-butylsulfanylpent-2-ene
SMILESCC=C(CC)SCCCC
InChIInChI=1S/C9H18S/c1-4-7-8-10-9(5-2)6-3/h5H,4,6-8H2,1-3H3
InChIKeyMGLFJIYUGDVGIK-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.83
Rot. Bonds5

About 3-butylsulfanylpent-2-ene

3-butylsulfanylpent-2-ene (PubChem CID 74038440) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 3-butylsulfanylpent-2-ene.

Molecular Properties

Compound Name3-butylsulfanylpent-2-ene
PubChem CID74038440
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name3-butylsulfanylpent-2-ene
SMILESCC=C(CC)SCCCC
InChIInChI=1S/C9H18S/c1-4-7-8-10-9(5-2)6-3/h5H,4,6-8H2,1-3H3
InChIKeyMGLFJIYUGDVGIK-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanylpent-2-ene?
The IUPAC name of 3-butylsulfanylpent-2-ene (CID 74038440) is 3-butylsulfanylpent-2-ene.
What is the SMILES notation for 3-butylsulfanylpent-2-ene?
The canonical SMILES for 3-butylsulfanylpent-2-ene is CC=C(CC)SCCCC.
What is the InChIKey of 3-butylsulfanylpent-2-ene?
The InChIKey is MGLFJIYUGDVGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-4-7-8-10-9(5-2)6-3/h5H,4,6-8H2,1-3H3.
What are the key properties of 3-butylsulfanylpent-2-ene?
3-butylsulfanylpent-2-ene has a molecular weight of 158.31 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanylpent-2-ene is sourced from PubChem (CID 74038440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).