1-but-2-ynylsulfanylpentane

C9H16S — CID 131084294

IUPAC1-but-2-ynylsulfanylpentane
SMILESCC#CCSCCCCC
InChIInChI=1S/C9H16S/c1-3-5-7-9-10-8-6-4-2/h3,5,7-9H2,1-2H3
InChIKeyCXWZSAPIOMFXFW-UHFFFAOYSA-N
MW156.29 g/mol
LogP2.93
Rot. Bonds5

About 1-but-2-ynylsulfanylpentane

1-but-2-ynylsulfanylpentane (PubChem CID 131084294) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 1-but-2-ynylsulfanylpentane.

Molecular Properties

Compound Name1-but-2-ynylsulfanylpentane
PubChem CID131084294
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name1-but-2-ynylsulfanylpentane
SMILESCC#CCSCCCCC
InChIInChI=1S/C9H16S/c1-3-5-7-9-10-8-6-4-2/h3,5,7-9H2,1-2H3
InChIKeyCXWZSAPIOMFXFW-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-octylsulfanylacetonitrile
CID 45490133
5-but-2-ynylsulfanylpent-1-ene
CID 130642386
1-hexylsulfanyltetradecane
CID 87077491
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyloctacosane
CID 87077758
1-tetracosylsulfanyltetracosane
CID 14647813

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynylsulfanylpentane?
The IUPAC name of 1-but-2-ynylsulfanylpentane (CID 131084294) is 1-but-2-ynylsulfanylpentane.
What is the SMILES notation for 1-but-2-ynylsulfanylpentane?
The canonical SMILES for 1-but-2-ynylsulfanylpentane is CC#CCSCCCCC.
What is the InChIKey of 1-but-2-ynylsulfanylpentane?
The InChIKey is CXWZSAPIOMFXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-3-5-7-9-10-8-6-4-2/h3,5,7-9H2,1-2H3.
What are the key properties of 1-but-2-ynylsulfanylpentane?
1-but-2-ynylsulfanylpentane has a molecular weight of 156.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynylsulfanylpentane is sourced from PubChem (CID 131084294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).