2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide

C13H18ClNOS2 — CID 114271305

IUPAC2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide
SMILESCC(C)(C)SCCOc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C13H18ClNOS2/c1-13(2,3)18-8-7-16-10-6-4-5-9(14)11(10)12(15)17/h4-6H,7-8H2,1-3H3,(H2,15,17)
InChIKeyLKFOKTMILJDBFG-UHFFFAOYSA-N
MW303.88 g/mol
LogP3.88
Rot. Bonds5

About 2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide

2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide (PubChem CID 114271305) has the molecular formula C13H18ClNOS2 and a molecular weight of 303.88 g/mol. Its IUPAC name is 2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide
PubChem CID114271305
Molecular FormulaC13H18ClNOS2
Molecular Weight303.88 g/mol
Exact Mass303.05
IUPAC Name2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide
SMILESCC(C)(C)SCCOc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C13H18ClNOS2/c1-13(2,3)18-8-7-16-10-6-4-5-9(14)11(10)12(15)17/h4-6H,7-8H2,1-3H3,(H2,15,17)
InChIKeyLKFOKTMILJDBFG-UHFFFAOYSA-N
XLogP3.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.88
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 113277332
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555
2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide
CID 62496562
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 113277340
2-chloro-6-(cyclopropylmethoxy)benzenecarbothioamide
CID 62495370
2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide
CID 113277323
2-[(2-bromophenyl)methoxy]-6-chlorobenzenecarbothioamide
CID 114322938
2-chloro-6-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 63937150
2-(2-carbamothioyl-3-chlorophenoxy)-N-carbamoylacetamide
CID 113277330
2-chloro-6-(2,6-dimethoxyphenoxy)benzenecarbothioamide
CID 62495368
2-butoxy-6-chloro-N'-hydroxybenzenecarboximidamide
CID 76945137

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide?
The IUPAC name of 2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide (CID 114271305) is 2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide is CC(C)(C)SCCOc1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide?
The InChIKey is LKFOKTMILJDBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS2/c1-13(2,3)18-8-7-16-10-6-4-5-9(14)11(10)12(15)17/h4-6H,7-8H2,1-3H3,(H2,15,17).
What are the key properties of 2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide?
2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide has a molecular weight of 303.88 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide is sourced from PubChem (CID 114271305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).