2-methylsulfonylhept-6-yn-3-ol

C8H14O3S — CID 115799455

IUPAC2-methylsulfonylhept-6-yn-3-ol
SMILESC#CCCC(O)C(C)S(C)(=O)=O
InChIInChI=1S/C8H14O3S/c1-4-5-6-8(9)7(2)12(3,10)11/h1,7-9H,5-6H2,2-3H3
InChIKeyLYKPVGWZSFHDMD-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.19
Rot. Bonds4

About 2-methylsulfonylhept-6-yn-3-ol

2-methylsulfonylhept-6-yn-3-ol (PubChem CID 115799455) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 2-methylsulfonylhept-6-yn-3-ol.

Molecular Properties

Compound Name2-methylsulfonylhept-6-yn-3-ol
PubChem CID115799455
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name2-methylsulfonylhept-6-yn-3-ol
SMILESC#CCCC(O)C(C)S(C)(=O)=O
InChIInChI=1S/C8H14O3S/c1-4-5-6-8(9)7(2)12(3,10)11/h1,7-9H,5-6H2,2-3H3
InChIKeyLYKPVGWZSFHDMD-UHFFFAOYSA-N
XLogP0.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-methylsulfonylheptan-3-ol
CID 115783738
2-methylsulfonylpentadecan-3-ol
CID 115789539
(2R,3R)-hept-6-yne-1,2,3-triol
CID 10877233
hex-5-yne-2-sulfonamide
CID 141106722
3-ethylnon-8-yne-4,5-diol
CID 103459637
(5S,6S)-hexadec-1-yne-5,6-diol
CID 11196120
3-methylsulfonylbutan-2-ol
CID 13461367
dodec-11-yn-2-ol
CID 14044485
non-8-yn-2-ol
CID 11275050
1-(4-methylsulfonylphenyl)pent-4-yn-1-ol
CID 115799453
(2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid
CID 11789635
bis(hex-5-yn-2-yl) carbonate
CID 89437544

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylhept-6-yn-3-ol?
The IUPAC name of 2-methylsulfonylhept-6-yn-3-ol (CID 115799455) is 2-methylsulfonylhept-6-yn-3-ol.
What is the SMILES notation for 2-methylsulfonylhept-6-yn-3-ol?
The canonical SMILES for 2-methylsulfonylhept-6-yn-3-ol is C#CCCC(O)C(C)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylhept-6-yn-3-ol?
The InChIKey is LYKPVGWZSFHDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-4-5-6-8(9)7(2)12(3,10)11/h1,7-9H,5-6H2,2-3H3.
What are the key properties of 2-methylsulfonylhept-6-yn-3-ol?
2-methylsulfonylhept-6-yn-3-ol has a molecular weight of 190.26 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylhept-6-yn-3-ol is sourced from PubChem (CID 115799455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).