2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol

C9H16O2S — CID 135198741

IUPAC2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol
SMILESC#CC(C)(S)OCCC(C)(C)O
InChIInChI=1S/C9H16O2S/c1-5-9(4,12)11-7-6-8(2,3)10/h1,10,12H,6-7H2,2-4H3
InChIKeyISUZAKVZQYYWNI-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.44
Rot. Bonds4

About 2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol

2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol (PubChem CID 135198741) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol
PubChem CID135198741
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol
SMILESC#CC(C)(S)OCCC(C)(C)O
InChIInChI=1S/C9H16O2S/c1-5-9(4,12)11-7-6-8(2,3)10/h1,10,12H,6-7H2,2-4H3
InChIKeyISUZAKVZQYYWNI-UHFFFAOYSA-N
XLogP1.44
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(1,1,2,2,2-pentafluoroethyl)pentan-3-yl]oxy-2-methylbutan-2-ol
CID 175979974
2-methylhex-5-yn-2-ol
CID 10996988
5-methoxy-3-methylpent-1-yn-3-ol
CID 13304240
2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide
CID 130456654
5-[ethyl(dimethyl)silyl]oxy-3-methylpent-1-yn-3-ol
CID 162424550
2-methyl-4-[1-(methylamino)ethoxy]butan-2-ol
CID 153090500
3,4-dimethylhept-1-yne-3,4-diol
CID 102249500
N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]acetamide
CID 142467765
4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol
CID 155425959
actinium;2-methylbut-3-yn-2-ol
CID 22980385
3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane
CID 123970700
5-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]benzene-1,3-dicarboxylic acid
CID 71131828

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol?
The IUPAC name of 2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol (CID 135198741) is 2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol.
What is the SMILES notation for 2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol?
The canonical SMILES for 2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol is C#CC(C)(S)OCCC(C)(C)O.
What is the InChIKey of 2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol?
The InChIKey is ISUZAKVZQYYWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-5-9(4,12)11-7-6-8(2,3)10/h1,10,12H,6-7H2,2-4H3.
What are the key properties of 2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol?
2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol has a molecular weight of 188.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-sulfanylbut-3-yn-2-yloxy)butan-2-ol is sourced from PubChem (CID 135198741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).