tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate

C13H17ClO2S — CID 78973307

IUPACtert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C13H17ClO2S/c1-13(2,3)16-12(15)9-17-8-10-5-4-6-11(14)7-10/h4-7H,8-9H2,1-3H3
InChIKeyHLDZOKBKHVSNAK-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate

tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate (PubChem CID 78973307) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
PubChem CID78973307
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Nametert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C13H17ClO2S/c1-13(2,3)16-12(15)9-17-8-10-5-4-6-11(14)7-10/h4-7H,8-9H2,1-3H3
InChIKeyHLDZOKBKHVSNAK-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 119605978
tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
CID 123748358
2-[(3-chlorophenyl)methylsulfanyl]-N',N'-dimethylacetohydrazide
CID 9179466
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-methylamino]acetamide
CID 31550674
tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
CID 59029504
tert-butyl 4-[(3-chlorophenyl)methylsulfanylamino]piperidine-1-carboxylate
CID 146340530
2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102785794
benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 2608857
N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 60629254
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 875851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate (CID 78973307) is tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate is CC(C)(C)OC(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate?
The InChIKey is HLDZOKBKHVSNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-13(2,3)16-12(15)9-17-8-10-5-4-6-11(14)7-10/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate?
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate has a molecular weight of 272.80 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 78973307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).