S-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate

C12H16ClNO2S — CID 165360435

IUPACS-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)SCc1ccc(Cl)c(O)c1
InChIInChI=1S/C12H16ClNO2S/c1-3-14(4-2)12(16)17-8-9-5-6-10(13)11(15)7-9/h5-7,15H,3-4,8H2,1-2H3
InChIKeyYOCBRXSKVRGSPM-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.74
Rot. Bonds4

About S-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate

S-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate (PubChem CID 165360435) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is S-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate
PubChem CID165360435
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC NameS-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)SCc1ccc(Cl)c(O)c1
InChIInChI=1S/C12H16ClNO2S/c1-3-14(4-2)12(16)17-8-9-5-6-10(13)11(15)7-9/h5-7,15H,3-4,8H2,1-2H3
InChIKeyYOCBRXSKVRGSPM-UHFFFAOYSA-N
XLogP3.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate?
The IUPAC name of S-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate (CID 165360435) is S-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate.
What is the SMILES notation for S-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate?
The canonical SMILES for S-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate is CCN(CC)C(=O)SCc1ccc(Cl)c(O)c1.
What is the InChIKey of S-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate?
The InChIKey is YOCBRXSKVRGSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-3-14(4-2)12(16)17-8-9-5-6-10(13)11(15)7-9/h5-7,15H,3-4,8H2,1-2H3.
What are the key properties of S-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate?
S-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate has a molecular weight of 273.78 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-chloro-3-hydroxyphenyl)methyl] N,N-diethylcarbamothioate is sourced from PubChem (CID 165360435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).