2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate

C12H14O3S3 — CID 87163804

IUPAC2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate
SMILESCSC(=S)SCc1ccc(C(=O)OCCO)cc1
InChIInChI=1S/C12H14O3S3/c1-17-12(16)18-8-9-2-4-10(5-3-9)11(14)15-7-6-13/h2-5,13H,6-8H2,1H3
InChIKeyXKHQGOFDWCDBCW-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.72
Rot. Bonds5

About 2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate

2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate (PubChem CID 87163804) has the molecular formula C12H14O3S3 and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate
PubChem CID87163804
Molecular FormulaC12H14O3S3
Molecular Weight302.44 g/mol
Exact Mass302.01
IUPAC Name2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate
SMILESCSC(=S)SCc1ccc(C(=O)OCCO)cc1
InChIInChI=1S/C12H14O3S3/c1-17-12(16)18-8-9-2-4-10(5-3-9)11(14)15-7-6-13/h2-5,13H,6-8H2,1H3
InChIKeyXKHQGOFDWCDBCW-UHFFFAOYSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate
CID 170385442
2-hydroxyethyl 4-(2-hydroxyethoxymethyl)benzoate
CID 69170087
2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate
CID 122524322
tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate
CID 102343956
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
ethene;4-(2-hydroxyethoxycarbonyl)benzenecarboperoxoic acid
CID 161199390
[4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid
CID 175202185
(4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid
CID 175161821
N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide
CID 101374122
ethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate
CID 134502710
ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate
CID 5093207
4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide
CID 142281085

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate?
The IUPAC name of 2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate (CID 87163804) is 2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate.
What is the SMILES notation for 2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate?
The canonical SMILES for 2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate is CSC(=S)SCc1ccc(C(=O)OCCO)cc1.
What is the InChIKey of 2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate?
The InChIKey is XKHQGOFDWCDBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S3/c1-17-12(16)18-8-9-2-4-10(5-3-9)11(14)15-7-6-13/h2-5,13H,6-8H2,1H3.
What are the key properties of 2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate?
2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate has a molecular weight of 302.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate is sourced from PubChem (CID 87163804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).