S-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate

C13H18ClNO2S — CID 13276420

IUPACS-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)SCCCCOc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-15(2)13(16)18-9-4-3-8-17-12-7-5-6-11(14)10-12/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyORAGKZUNFRSLQN-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.91
Rot. Bonds6

About S-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate

S-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate (PubChem CID 13276420) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is S-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate
PubChem CID13276420
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC NameS-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)SCCCCOc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-15(2)13(16)18-9-4-3-8-17-12-7-5-6-11(14)10-12/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyORAGKZUNFRSLQN-UHFFFAOYSA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 62030286
methyl 3-(3-chlorophenoxy)propanoate
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CID 131885829
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
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3-amino-N-[3-(3-chlorophenoxy)propyl]-N-methylpropanamide;hydrochloride
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N-[2-(3-chlorophenoxy)ethyl]-N-methylprop-2-enamide
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(2R)-2-[2-(3-chlorophenoxy)ethylsulfanyl]propanamide
CID 94192884
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
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methyl 4-[2-(3-chlorophenoxy)ethyl-methylamino]butanoate
CID 62011529

Frequently Asked Questions

What is the IUPAC name of S-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate (CID 13276420) is S-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate is CN(C)C(=O)SCCCCOc1cccc(Cl)c1.
What is the InChIKey of S-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate?
The InChIKey is ORAGKZUNFRSLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-15(2)13(16)18-9-4-3-8-17-12-7-5-6-11(14)10-12/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of S-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate?
S-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate has a molecular weight of 287.81 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 13276420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).