tert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate

C15H23NO3S — CID 66877845

IUPACtert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate
SMILESCOCCSc1ccccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO3S/c1-15(2,3)19-14(17)16-11-12-7-5-6-8-13(12)20-10-9-18-4/h5-8H,9-11H2,1-4H3,(H,16,17)
InChIKeyVMUYUHXSVOEOFB-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate

tert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate (PubChem CID 66877845) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is tert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate
PubChem CID66877845
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Nametert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate
SMILESCOCCSc1ccccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO3S/c1-15(2,3)19-14(17)16-11-12-7-5-6-8-13(12)20-10-9-18-4/h5-8H,9-11H2,1-4H3,(H,16,17)
InChIKeyVMUYUHXSVOEOFB-UHFFFAOYSA-N
XLogP3.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester
CID 3058243
(2-Methylsulfanyl-benzyl)-(S)-pyrrolidin-3-yl-carbamic acid ethyl ester
CID 44578373
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 1,1-dimethylethyl ester
CID 3039696
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 1-methylethyl ester
CID 3058244
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, butyl ester
CID 3058245
(Benzenesulfonylphenylmethyl)carbamic acid tert-butyl ester
CID 9997832
ethyl N-[disulfanyl(phenyl)methyl]carbamate
CID 87337069
N-Boc-2-(2,2,2-trifluoroethylsulfonyl)benzylamine
CID 22464486
N-Boc-2-(2,2,2-Trifluoroethylthio)benzylamine
CID 22464496
N-t-Butoxycarbonyl-(4-fluoro-2-(methylthio)phenyl)methanamine
CID 58962309
tert-butyl N-[(Z)-3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate
CID 66982834
tert-butyl N-[3-fluoro-2-[(4-methylsulfanylphenyl)methyl]prop-2-enyl]carbamate
CID 66982837

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate (CID 66877845) is tert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate is COCCSc1ccccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate?
The InChIKey is VMUYUHXSVOEOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-15(2,3)19-14(17)16-11-12-7-5-6-8-13(12)20-10-9-18-4/h5-8H,9-11H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate?
tert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate has a molecular weight of 297.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(2-methoxyethylsulfanyl)phenyl]methyl]carbamate is sourced from PubChem (CID 66877845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).