(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid

C7H9NO3S2 — CID 141100060

IUPAC(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid
SMILESCC1(C)N=C(CSC(=O)S)OC1=O
InChIInChI=1S/C7H9NO3S2/c1-7(2)5(9)11-4(8-7)3-13-6(10)12/h3H2,1-2H3,(H,10,12)
InChIKeyMYKSIHHDOUUOPL-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.50
Rot. Bonds2

About (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid

(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid (PubChem CID 141100060) has the molecular formula C7H9NO3S2 and a molecular weight of 219.29 g/mol. Its IUPAC name is (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid.

Molecular Properties

Compound Name(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid
PubChem CID141100060
Molecular FormulaC7H9NO3S2
Molecular Weight219.29 g/mol
Exact Mass219.00
IUPAC Name(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid
SMILESCC1(C)N=C(CSC(=O)S)OC1=O
InChIInChI=1S/C7H9NO3S2/c1-7(2)5(9)11-4(8-7)3-13-6(10)12/h3H2,1-2H3,(H,10,12)
InChIKeyMYKSIHHDOUUOPL-UHFFFAOYSA-N
XLogP1.50
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
CID 20732710
2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one
CID 142955339
2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one
CID 19881979
sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
CID 160963772
(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate
CID 20782780
potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate
CID 161322525
2-[(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,4-dimethyl-1,3-oxazol-5-one
CID 20612585
4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-one
CID 22016104
benzylsulfanylmethanethioic S-acid;hydrochloride
CID 88841648
3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid
CID 12887256
[(E)-2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethenyl]-trimethylazanium
CID 10058539
2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate
CID 20505705

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid?
The IUPAC name of (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid (CID 141100060) is (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid.
What is the SMILES notation for (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid?
The canonical SMILES for (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid is CC1(C)N=C(CSC(=O)S)OC1=O.
What is the InChIKey of (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid?
The InChIKey is MYKSIHHDOUUOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S2/c1-7(2)5(9)11-4(8-7)3-13-6(10)12/h3H2,1-2H3,(H,10,12).
What are the key properties of (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid?
(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid has a molecular weight of 219.29 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid is sourced from PubChem (CID 141100060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).