benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate

C13H19NO3S — CID 103835599

IUPACbenzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate
SMILESCSCC(C)(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO3S/c1-13(16,10-18-2)9-14-12(15)17-8-11-6-4-3-5-7-11/h3-7,16H,8-10H2,1-2H3,(H,14,15)
InChIKeyQHKUXQKVEXEOIE-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.03
Rot. Bonds6

About benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate

benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate (PubChem CID 103835599) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate
PubChem CID103835599
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namebenzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate
SMILESCSCC(C)(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO3S/c1-13(16,10-18-2)9-14-12(15)17-8-11-6-4-3-5-7-11/h3-7,16H,8-10H2,1-2H3,(H,14,15)
InChIKeyQHKUXQKVEXEOIE-UHFFFAOYSA-N
XLogP2.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
benzyl N-(2-ethyl-2-hydroxybutyl)carbamate
CID 65112360
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
benzyl N-(2-isocyano-2-methylpropyl)carbamate
CID 66524050
benzyl N-[2-(4-bromophenyl)-2-hydroxypropyl]carbamate
CID 110291658
2-hydroxy-2-phenylmethoxy-3-(phenylmethoxycarbonylamino)propanoic acid
CID 142666338
phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate
CID 57154760
2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]acetamide
CID 95984125
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-N'-phenyloxamide
CID 90523165
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid
CID 106244371

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate?
The IUPAC name of benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate (CID 103835599) is benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate.
What is the SMILES notation for benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate?
The canonical SMILES for benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate is CSCC(C)(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate?
The InChIKey is QHKUXQKVEXEOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(16,10-18-2)9-14-12(15)17-8-11-6-4-3-5-7-11/h3-7,16H,8-10H2,1-2H3,(H,14,15).
What are the key properties of benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate?
benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate has a molecular weight of 269.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate is sourced from PubChem (CID 103835599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).