S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate

C11H14ClNO2S — CID 12769195

IUPACS-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate
SMILESCOc1ccc(Cl)cc1CSC(=O)N(C)C
InChIInChI=1S/C11H14ClNO2S/c1-13(2)11(14)16-7-8-6-9(12)4-5-10(8)15-3/h4-6H,7H2,1-3H3
InChIKeyGSYUIFRAATWADE-UHFFFAOYSA-N
MW259.76 g/mol
LogP3.26
Rot. Bonds3

About S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate

S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate (PubChem CID 12769195) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate
PubChem CID12769195
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC NameS-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate
SMILESCOc1ccc(Cl)cc1CSC(=O)N(C)C
InChIInChI=1S/C11H14ClNO2S/c1-13(2)11(14)16-7-8-6-9(12)4-5-10(8)15-3/h4-6H,7H2,1-3H3
InChIKeyGSYUIFRAATWADE-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 81229977
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
4-[(5-chloro-2-methoxyphenyl)methylsulfanyl]phenol
CID 60864407
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 9182620
2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112519079
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 71862901
2-(5-chloro-2-methoxyphenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 79067216
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylpropan-2-amine
CID 78821316
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one
CID 114968584
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(4-chlorophenyl)-N,2-dimethylpropanamide
CID 55870773

Frequently Asked Questions

What is the IUPAC name of S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate (CID 12769195) is S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate is COc1ccc(Cl)cc1CSC(=O)N(C)C.
What is the InChIKey of S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate?
The InChIKey is GSYUIFRAATWADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-13(2)11(14)16-7-8-6-9(12)4-5-10(8)15-3/h4-6H,7H2,1-3H3.
What are the key properties of S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate?
S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate has a molecular weight of 259.76 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 12769195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).