ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate

C10H12O2S — CID 91430337

IUPACethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate
SMILESCCOC(=O)CS[13c]1cccc[13cH]1
InChIInChI=1S/C10H12O2S/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/i6+1,9+1
InChIKeySEDRTXNDGKRHBL-LLJQJJQBSA-N
MW198.26 g/mol
LogP2.34
Rot. Bonds4

About ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate

ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate (PubChem CID 91430337) has the molecular formula C10H12O2S and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate
PubChem CID91430337
Molecular FormulaC10H12O2S
Molecular Weight198.26 g/mol
Exact Mass198.06
IUPAC Nameethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate
SMILESCCOC(=O)CS[13c]1cccc[13cH]1
InChIInChI=1S/C10H12O2S/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/i6+1,9+1
InChIKeySEDRTXNDGKRHBL-LLJQJJQBSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(Phenylthio)acetic acid
CID 59541
Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
3-(Phenylthio)propanoic acid
CID 222492
Methyl phenylsulfonyl acetate
CID 555619
2-[(4-Fluorophenyl)sulfanyl]acetic acid
CID 736197
Ethanethioic acid, S-phenyl ester
CID 13630
17277-58-6
CID 123375
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
4-(Phenylthio)butanoic acid
CID 97324
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Acetic acid, (phenylthio)-, ethyl ester
CID 97312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate?
The IUPAC name of ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate (CID 91430337) is ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate?
The canonical SMILES for ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate is CCOC(=O)CS[13c]1cccc[13cH]1.
What is the InChIKey of ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate?
The InChIKey is SEDRTXNDGKRHBL-LLJQJJQBSA-N. The full InChI is InChI=1S/C10H12O2S/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/i6+1,9+1.
What are the key properties of ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate?
ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate has a molecular weight of 198.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate is sourced from PubChem (CID 91430337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).