2,3-dimethylpent-4-ynethioic S-acid

C7H10OS — CID 57237969

IUPAC2,3-dimethylpent-4-ynethioic S-acid
SMILESC#CC(C)C(C)C(=O)S
InChIInChI=1S/C7H10OS/c1-4-5(2)6(3)7(8)9/h1,5-6H,2-3H3,(H,8,9)
InChIKeyPGYINESEVMZPRS-UHFFFAOYSA-N
MW142.22 g/mol
LogP1.35
Rot. Bonds2

About 2,3-dimethylpent-4-ynethioic S-acid

2,3-dimethylpent-4-ynethioic S-acid (PubChem CID 57237969) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is 2,3-dimethylpent-4-ynethioic S-acid.

Molecular Properties

Compound Name2,3-dimethylpent-4-ynethioic S-acid
PubChem CID57237969
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC Name2,3-dimethylpent-4-ynethioic S-acid
SMILESC#CC(C)C(C)C(=O)S
InChIInChI=1S/C7H10OS/c1-4-5(2)6(3)7(8)9/h1,5-6H,2-3H3,(H,8,9)
InChIKeyPGYINESEVMZPRS-UHFFFAOYSA-N
XLogP1.35
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-yn-2-yl-2-methylpropanedioic acid
CID 87459391
2-amino-3-methylpent-4-ynoic acid
CID 554129
(2R,3R)-2-hydroxy-2,3-dimethylpent-4-ynoic acid
CID 165346508
(5S)-4,5-dimethylocta-1,7-diyne-3,6-dione
CID 159702482
acetic acid;but-3-yn-2-ol
CID 71353885
(2S)-2-aminopropanethioic S-acid;hydrochloride
CID 88799460
3-(1-hydroxyethyl)-2-methylpent-4-ynamide
CID 86180547
3-(diaminomethylideneamino)-2-methylbutanethioic S-acid
CID 87836161
2-but-3-yn-2-yl-2-methylbutanedioic acid
CID 88550616
2-propan-2-ylbut-3-ynoic acid
CID 55303270
(2R,3R)-3-hydroxy-N-methoxy-N,2-dimethylpent-4-ynamide
CID 11116505
3,4,5,7,8-pentamethyl-6-methylidenedec-1-en-9-yne
CID 139252759

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylpent-4-ynethioic S-acid?
The IUPAC name of 2,3-dimethylpent-4-ynethioic S-acid (CID 57237969) is 2,3-dimethylpent-4-ynethioic S-acid.
What is the SMILES notation for 2,3-dimethylpent-4-ynethioic S-acid?
The canonical SMILES for 2,3-dimethylpent-4-ynethioic S-acid is C#CC(C)C(C)C(=O)S.
What is the InChIKey of 2,3-dimethylpent-4-ynethioic S-acid?
The InChIKey is PGYINESEVMZPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS/c1-4-5(2)6(3)7(8)9/h1,5-6H,2-3H3,(H,8,9).
What are the key properties of 2,3-dimethylpent-4-ynethioic S-acid?
2,3-dimethylpent-4-ynethioic S-acid has a molecular weight of 142.22 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylpent-4-ynethioic S-acid is sourced from PubChem (CID 57237969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).