2-methyl-1-propylsulfanylbut-3-yn-2-ol

C8H14OS — CID 86080126

IUPAC2-methyl-1-propylsulfanylbut-3-yn-2-ol
SMILESC#CC(C)(O)CSCCC
InChIInChI=1S/C8H14OS/c1-4-6-10-7-8(3,9)5-2/h2,9H,4,6-7H2,1,3H3
InChIKeyQNAUXZPLGHRDRP-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.51
Rot. Bonds4

About 2-methyl-1-propylsulfanylbut-3-yn-2-ol

2-methyl-1-propylsulfanylbut-3-yn-2-ol (PubChem CID 86080126) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 2-methyl-1-propylsulfanylbut-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-1-propylsulfanylbut-3-yn-2-ol
PubChem CID86080126
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name2-methyl-1-propylsulfanylbut-3-yn-2-ol
SMILESC#CC(C)(O)CSCCC
InChIInChI=1S/C8H14OS/c1-4-6-10-7-8(3,9)5-2/h2,9H,4,6-7H2,1,3H3
InChIKeyQNAUXZPLGHRDRP-UHFFFAOYSA-N
XLogP1.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

ethanol;1-propylsulfanylpropane
CID 175163753
5-methoxy-3-methylpent-1-yn-3-ol
CID 13304240
3,4-dimethylhept-1-yne-3,4-diol
CID 102249500
5-propylsulfanylpent-1-yne
CID 87245877
potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate
CID 58519995
(1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid
CID 57064211
1-(2-hydroxyethylsulfanyl)-2-methylbutan-2-ol
CID 114495238
3,6-dimethylhept-5-en-1-yn-3-ol
CID 154089288
1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol
CID 66216823
actinium;2-methylbut-3-yn-2-ol
CID 22980385
1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane
CID 11602473
3,4,4-trimethylhex-1-yn-3-ol
CID 18962694

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propylsulfanylbut-3-yn-2-ol?
The IUPAC name of 2-methyl-1-propylsulfanylbut-3-yn-2-ol (CID 86080126) is 2-methyl-1-propylsulfanylbut-3-yn-2-ol.
What is the SMILES notation for 2-methyl-1-propylsulfanylbut-3-yn-2-ol?
The canonical SMILES for 2-methyl-1-propylsulfanylbut-3-yn-2-ol is C#CC(C)(O)CSCCC.
What is the InChIKey of 2-methyl-1-propylsulfanylbut-3-yn-2-ol?
The InChIKey is QNAUXZPLGHRDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-4-6-10-7-8(3,9)5-2/h2,9H,4,6-7H2,1,3H3.
What are the key properties of 2-methyl-1-propylsulfanylbut-3-yn-2-ol?
2-methyl-1-propylsulfanylbut-3-yn-2-ol has a molecular weight of 158.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propylsulfanylbut-3-yn-2-ol is sourced from PubChem (CID 86080126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).