2-methylpent-4-yne-2-sulfinic acid

C6H10O2S — CID 91422166

IUPAC2-methylpent-4-yne-2-sulfinic acid
SMILESC#CCC(C)(C)S(=O)O
InChIInChI=1S/C6H10O2S/c1-4-5-6(2,3)9(7)8/h1H,5H2,2-3H3,(H,7,8)
InChIKeyPRYPPFKAXLVXBQ-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.01
Rot. Bonds2

About 2-methylpent-4-yne-2-sulfinic acid

2-methylpent-4-yne-2-sulfinic acid (PubChem CID 91422166) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 2-methylpent-4-yne-2-sulfinic acid.

Molecular Properties

Compound Name2-methylpent-4-yne-2-sulfinic acid
PubChem CID91422166
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name2-methylpent-4-yne-2-sulfinic acid
SMILESC#CCC(C)(C)S(=O)O
InChIInChI=1S/C6H10O2S/c1-4-5-6(2,3)9(7)8/h1H,5H2,2-3H3,(H,7,8)
InChIKeyPRYPPFKAXLVXBQ-UHFFFAOYSA-N
XLogP1.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
3-ethyl-3-methylhex-5-yn-2-one
CID 130028478
(3R)-2,3-dimethylhex-5-yn-3-ol
CID 101411316
2,3,3-trimethylhex-1-en-5-yne
CID 123638102
3,3-dimethylhex-5-yn-1-ol
CID 58124842
2-carbamoyl-2-methylpent-4-ynoic acid
CID 112692966
4,4-dimethylhex-1-yne
CID 529272
4-prop-2-ynylhepta-1,6-diyn-4-ol
CID 87493647
2,2-dichloropent-4-ynamide
CID 91210265
5-methyl-5-sulfinohex-2-enoic acid
CID 175138177
dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate
CID 102072642
2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid
CID 175497841

Frequently Asked Questions

What is the IUPAC name of 2-methylpent-4-yne-2-sulfinic acid?
The IUPAC name of 2-methylpent-4-yne-2-sulfinic acid (CID 91422166) is 2-methylpent-4-yne-2-sulfinic acid.
What is the SMILES notation for 2-methylpent-4-yne-2-sulfinic acid?
The canonical SMILES for 2-methylpent-4-yne-2-sulfinic acid is C#CCC(C)(C)S(=O)O.
What is the InChIKey of 2-methylpent-4-yne-2-sulfinic acid?
The InChIKey is PRYPPFKAXLVXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-4-5-6(2,3)9(7)8/h1H,5H2,2-3H3,(H,7,8).
What are the key properties of 2-methylpent-4-yne-2-sulfinic acid?
2-methylpent-4-yne-2-sulfinic acid has a molecular weight of 146.21 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-4-yne-2-sulfinic acid is sourced from PubChem (CID 91422166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).