3-ethylsulfanylpent-1-yne

C7H12S — CID 134993506

IUPAC3-ethylsulfanylpent-1-yne
SMILESC#CC(CC)SCC
InChIInChI=1S/C7H12S/c1-4-7(5-2)8-6-3/h1,7H,5-6H2,2-3H3
InChIKeyIZMSVEASMYHNKS-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.15
Rot. Bonds3

About 3-ethylsulfanylpent-1-yne

3-ethylsulfanylpent-1-yne (PubChem CID 134993506) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 3-ethylsulfanylpent-1-yne.

Molecular Properties

Compound Name3-ethylsulfanylpent-1-yne
PubChem CID134993506
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name3-ethylsulfanylpent-1-yne
SMILESC#CC(CC)SCC
InChIInChI=1S/C7H12S/c1-4-7(5-2)8-6-3/h1,7H,5-6H2,2-3H3
InChIKeyIZMSVEASMYHNKS-UHFFFAOYSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-propylsulfanylbut-1-yne
CID 55301250
3-methylsulfanylnon-1-yne
CID 91502875
2-ethylsulfanylbutane
CID 521270
3-fluoropent-1-yne
CID 91592004
3-ethyl-4-methylpent-1-yne
CID 15093812
4-methylsulfanylhex-1-yne
CID 91601783
CID 91200950
CID 91200950
pent-1-yn-3-amine;hydrochloride
CID 75480843
N-(2-ethylbut-3-ynyl)methanimine
CID 91539701
bis(ethylsulfanyl)methanol
CID 175288915
[ethylsulfanyl(fluoro)methyl]sulfanylethane
CID 139914135
cobalt;methanone;triethyl(ethynyl)phosphanium
CID 174829374

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylpent-1-yne?
The IUPAC name of 3-ethylsulfanylpent-1-yne (CID 134993506) is 3-ethylsulfanylpent-1-yne.
What is the SMILES notation for 3-ethylsulfanylpent-1-yne?
The canonical SMILES for 3-ethylsulfanylpent-1-yne is C#CC(CC)SCC.
What is the InChIKey of 3-ethylsulfanylpent-1-yne?
The InChIKey is IZMSVEASMYHNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-4-7(5-2)8-6-3/h1,7H,5-6H2,2-3H3.
What are the key properties of 3-ethylsulfanylpent-1-yne?
3-ethylsulfanylpent-1-yne has a molecular weight of 128.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylpent-1-yne is sourced from PubChem (CID 134993506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).