2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid

C7H12O3S2 — CID 59238028

IUPAC2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid
SMILESCC(C)(C)OC(=S)SCC(=O)O
InChIInChI=1S/C7H12O3S2/c1-7(2,3)10-6(11)12-4-5(8)9/h4H2,1-3H3,(H,8,9)
InChIKeyGOJIZMATDIJWBC-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.90
Rot. Bonds2

About 2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid

2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid (PubChem CID 59238028) has the molecular formula C7H12O3S2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid
PubChem CID59238028
Molecular FormulaC7H12O3S2
Molecular Weight208.30 g/mol
Exact Mass208.02
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid
SMILESCC(C)(C)OC(=S)SCC(=O)O
InChIInChI=1S/C7H12O3S2/c1-7(2,3)10-6(11)12-4-5(8)9/h4H2,1-3H3,(H,8,9)
InChIKeyGOJIZMATDIJWBC-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate
CID 101453401
tert-butyl (2-amino-2-oxoethyl)sulfanylformate
CID 174594780
tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 71677639
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid
CID 155368854
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid
CID 54602198
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl carbonate
CID 87663163
tert-butyl [(2-methylpropan-2-yl)oxycarbonyldisulfanyl]formate
CID 151723070
tert-butyl 2-butanoylsulfanylacetate
CID 545929
tert-butyl 4-prop-2-ynylsulfanylcarbothioylpiperazine-1-carboxylate
CID 71652823
2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid
CID 54350182

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid (CID 59238028) is 2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid is CC(C)(C)OC(=S)SCC(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid?
The InChIKey is GOJIZMATDIJWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S2/c1-7(2,3)10-6(11)12-4-5(8)9/h4H2,1-3H3,(H,8,9).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid has a molecular weight of 208.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid is sourced from PubChem (CID 59238028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).