[3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate

C12H17NO2S — CID 175354400

IUPAC[3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate
SMILESCC(C)(C)CSc1cccc(OC(N)=O)c1
InChIInChI=1S/C12H17NO2S/c1-12(2,3)8-16-10-6-4-5-9(7-10)15-11(13)14/h4-7H,8H2,1-3H3,(H2,13,14)
InChIKeyCJDZGFFFNFPENN-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.28
Rot. Bonds3

About [3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate

[3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate (PubChem CID 175354400) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is [3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate
PubChem CID175354400
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name[3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate
SMILESCC(C)(C)CSc1cccc(OC(N)=O)c1
InChIInChI=1S/C12H17NO2S/c1-12(2,3)8-16-10-6-4-5-9(7-10)15-11(13)14/h4-7H,8H2,1-3H3,(H2,13,14)
InChIKeyCJDZGFFFNFPENN-UHFFFAOYSA-N
XLogP3.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate?
The IUPAC name of [3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate (CID 175354400) is [3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate.
What is the SMILES notation for [3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate?
The canonical SMILES for [3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate is CC(C)(C)CSc1cccc(OC(N)=O)c1.
What is the InChIKey of [3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate?
The InChIKey is CJDZGFFFNFPENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2,3)8-16-10-6-4-5-9(7-10)15-11(13)14/h4-7H,8H2,1-3H3,(H2,13,14).
What are the key properties of [3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate?
[3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate has a molecular weight of 239.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate is sourced from PubChem (CID 175354400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).