tert-butyl N-(3-methylsulfanylphenyl)carbamate

C12H17NO2S — CID 54411190

IUPACtert-butyl N-(3-methylsulfanylphenyl)carbamate
SMILESCSc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H17NO2S/c1-12(2,3)15-11(14)13-9-6-5-7-10(8-9)16-4/h5-8H,1-4H3,(H,13,14)
InChIKeyVUGRLMLROJKVEC-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.76
Rot. Bonds2

About tert-butyl N-(3-methylsulfanylphenyl)carbamate

tert-butyl N-(3-methylsulfanylphenyl)carbamate (PubChem CID 54411190) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is tert-butyl N-(3-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-methylsulfanylphenyl)carbamate
PubChem CID54411190
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nametert-butyl N-(3-methylsulfanylphenyl)carbamate
SMILESCSc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H17NO2S/c1-12(2,3)15-11(14)13-9-6-5-7-10(8-9)16-4/h5-8H,1-4H3,(H,13,14)
InChIKeyVUGRLMLROJKVEC-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(methylsulfanyl)phenyl]propanamide
CID 837887
3-(Methylthio)phenylurea
CID 2731248
2-methyl-N-[3-(methylsulfanyl)phenyl]propanamide
CID 837891
t-Butyl carbanilate
CID 137930
3-Acetamidothioanisole
CID 291818
Cyclododecyl 3-(methylthio)phenylcarbamate
CID 311389
2-(((3-(Methylsulfanyl)phenyl)carbamoyl)oxy)ethyl prop-2-enoate
CID 59273262
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
2-((4-((tert-Butoxycarbonyl)amino)phenyl)thio)acetic acid
CID 3995125
Carbanilic acid, 4-thiocyanato-2-butynyl ester
CID 51911
tert-butyl N-(3-(chlorosulfonyl)phenyl)carbamate
CID 53439125
tert-butyl N-{4-[imino(methyl)oxo-lambda6-sulfanyl]phenyl}carbamate
CID 57657826

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methylsulfanylphenyl)carbamate?
The IUPAC name of tert-butyl N-(3-methylsulfanylphenyl)carbamate (CID 54411190) is tert-butyl N-(3-methylsulfanylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-methylsulfanylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(3-methylsulfanylphenyl)carbamate is CSc1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(3-methylsulfanylphenyl)carbamate?
The InChIKey is VUGRLMLROJKVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2,3)15-11(14)13-9-6-5-7-10(8-9)16-4/h5-8H,1-4H3,(H,13,14).
What are the key properties of tert-butyl N-(3-methylsulfanylphenyl)carbamate?
tert-butyl N-(3-methylsulfanylphenyl)carbamate has a molecular weight of 239.34 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 54411190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).