tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate

C15H23NO2S — CID 165466152

IUPACtert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate
SMILESCc1ccccc1CC(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO2S/c1-11-7-5-6-8-12(11)9-13(10-19)16-14(17)18-15(2,3)4/h5-8,13,19H,9-10H2,1-4H3,(H,16,17)
InChIKeyONIJVXPTLUMJMY-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate (PubChem CID 165466152) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate
PubChem CID165466152
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Nametert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate
SMILESCc1ccccc1CC(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO2S/c1-11-7-5-6-8-12(11)9-13(10-19)16-14(17)18-15(2,3)4/h5-8,13,19H,9-10H2,1-4H3,(H,16,17)
InChIKeyONIJVXPTLUMJMY-UHFFFAOYSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid
CID 19745940
tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate
CID 170621647
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
CID 88622275
tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate
CID 84730312
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278
tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate
CID 103781124
tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 175116528
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
tert-butyl N-[(2R)-1-(2-methylphenyl)-4-oxo-4-[3-[4-(trifluoromethyl)piperidin-1-yl]azetidin-1-yl]butan-2-yl]carbamate
CID 143151435
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate (CID 165466152) is tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate is Cc1ccccc1CC(CS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is ONIJVXPTLUMJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11-7-5-6-8-12(11)9-13(10-19)16-14(17)18-15(2,3)4/h5-8,13,19H,9-10H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 281.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 165466152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).