2-ethylbut-3-yne-1-thiol

C6H10S — CID 57216004

IUPAC2-ethylbut-3-yne-1-thiol
SMILESC#CC(CC)CS
InChIInChI=1S/C6H10S/c1-3-6(4-2)5-7/h1,6-7H,4-5H2,2H3
InChIKeyYFQKVJCHSYCGJS-UHFFFAOYSA-N
MW114.21 g/mol
LogP1.58
Rot. Bonds2

About 2-ethylbut-3-yne-1-thiol

2-ethylbut-3-yne-1-thiol (PubChem CID 57216004) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is 2-ethylbut-3-yne-1-thiol.

Molecular Properties

Compound Name2-ethylbut-3-yne-1-thiol
PubChem CID57216004
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Name2-ethylbut-3-yne-1-thiol
SMILESC#CC(CC)CS
InChIInChI=1S/C6H10S/c1-3-6(4-2)5-7/h1,6-7H,4-5H2,2H3
InChIKeyYFQKVJCHSYCGJS-UHFFFAOYSA-N
XLogP1.58
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethylbut-3-ynyl(oxo)sulfanium
CID 174641255
N-(2-ethylbut-3-ynyl)methanimine
CID 91539701
3-ethyl-4-methylpent-1-yne
CID 15093812
(3R,4R)-4-methylhex-1-yn-3-amine
CID 130642169
3-fluoropent-1-yne
CID 91592004
pent-1-yn-3-amine;hydrochloride
CID 75480843
1-pent-1-yn-3-ylpyrrolidine
CID 90908432
3-ethylpent-4-yne-1,2-diamine
CID 163613012
(3R,6R)-octa-1,7-diyne-3,6-diol
CID 100939656
ethane;2-ethylbutane-1-thiol
CID 143165369
(3R)-hex-1-yn-3-ol
CID 6999992
cobalt;methanone;triethyl(ethynyl)phosphanium
CID 174829374

Frequently Asked Questions

What is the IUPAC name of 2-ethylbut-3-yne-1-thiol?
The IUPAC name of 2-ethylbut-3-yne-1-thiol (CID 57216004) is 2-ethylbut-3-yne-1-thiol.
What is the SMILES notation for 2-ethylbut-3-yne-1-thiol?
The canonical SMILES for 2-ethylbut-3-yne-1-thiol is C#CC(CC)CS.
What is the InChIKey of 2-ethylbut-3-yne-1-thiol?
The InChIKey is YFQKVJCHSYCGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c1-3-6(4-2)5-7/h1,6-7H,4-5H2,2H3.
What are the key properties of 2-ethylbut-3-yne-1-thiol?
2-ethylbut-3-yne-1-thiol has a molecular weight of 114.21 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbut-3-yne-1-thiol is sourced from PubChem (CID 57216004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).