4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

C8H10O4S2 — CID 69294725

IUPAC4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
SMILESCSC1(C(=O)O)CSC2C(C(=O)O)C21
InChIInChI=1S/C8H10O4S2/c1-13-8(7(11)12)2-14-5-3(4(5)8)6(9)10/h3-5H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyFEPYJNRULAVVJZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.62
Rot. Bonds3

About 4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid (PubChem CID 69294725) has the molecular formula C8H10O4S2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
PubChem CID69294725
Molecular FormulaC8H10O4S2
Molecular Weight234.30 g/mol
Exact Mass234.00
IUPAC Name4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
SMILESCSC1(C(=O)O)CSC2C(C(=O)O)C21
InChIInChI=1S/C8H10O4S2/c1-13-8(7(11)12)2-14-5-3(4(5)8)6(9)10/h3-5H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyFEPYJNRULAVVJZ-UHFFFAOYSA-N
XLogP0.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
CID 159587655
(1R,3S,4S)-3-amino-1,4-dimethylcyclopentane-1,3-dicarboxylic acid
CID 99995862
2,4-dimethylcyclobutane-1,3-dicarboxylic acid
CID 123455238
2-(methylsulfanylmethyl)thiirane-2-carboxylic acid
CID 20818089
(2S)-2,5-dimethylcyclopentane-1-carboxylic acid
CID 55301029
3,6-dimethylcyclohexane-1,2-dicarboxylic acid
CID 18356822
1-amino-3,3-difluoro-2-methylcyclobutane-1-carboxylic acid
CID 175481331
5-methylcyclopentane-1,2,3,4-tetracarboxylic acid
CID 20514196
1-methylsulfanylcyclopropane-1-carboxylic acid
CID 22102233
(1R,2S,5S,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 102066259
1-amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid
CID 20552391
1-(1-amino-2-methylcyclopropyl)ethanone
CID 22091718

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid?
The IUPAC name of 4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid (CID 69294725) is 4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid.
What is the SMILES notation for 4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid?
The canonical SMILES for 4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid is CSC1(C(=O)O)CSC2C(C(=O)O)C21.
What is the InChIKey of 4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid?
The InChIKey is FEPYJNRULAVVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S2/c1-13-8(7(11)12)2-14-5-3(4(5)8)6(9)10/h3-5H,2H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid?
4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid is sourced from PubChem (CID 69294725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).