[2-(butylsulfanylmethyl)phenyl] N-methylcarbamate

C13H19NO2S — CID 13434047

IUPAC[2-(butylsulfanylmethyl)phenyl] N-methylcarbamate
SMILESCCCCSCc1ccccc1OC(=O)NC
InChIInChI=1S/C13H19NO2S/c1-3-4-9-17-10-11-7-5-6-8-12(11)16-13(15)14-2/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)
InChIKeyUKBDHOJVMCYLPN-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.44
Rot. Bonds6

About [2-(butylsulfanylmethyl)phenyl] N-methylcarbamate

[2-(butylsulfanylmethyl)phenyl] N-methylcarbamate (PubChem CID 13434047) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is [2-(butylsulfanylmethyl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-(butylsulfanylmethyl)phenyl] N-methylcarbamate
PubChem CID13434047
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name[2-(butylsulfanylmethyl)phenyl] N-methylcarbamate
SMILESCCCCSCc1ccccc1OC(=O)NC
InChIInChI=1S/C13H19NO2S/c1-3-4-9-17-10-11-7-5-6-8-12(11)16-13(15)14-2/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)
InChIKeyUKBDHOJVMCYLPN-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(butylsulfanylmethyl)-2-ethoxybenzene
CID 112781326
2-[2-(pentylsulfanylmethyl)phenyl]acetic acid
CID 107746178
[2-(2,3-dichloropropyl)phenyl] N-methylcarbamate
CID 54093839
[2-(methylcarbamoyloxy)phenyl]methyl benzoate
CID 54157847
(2-ethylphenyl) N-propylcarbamate
CID 127559161
[2-(1-chloroicosyl)phenyl] N-methylcarbamate
CID 54095780
naphthalen-1-yl N-methylcarbamate
CID 23447097
ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate
CID 3040431
(2-dodecylphenyl) N-phenylcarbamate
CID 141284635
3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid
CID 43091577
[2-(pentylsulfanylmethyl)phenyl]boronic acid
CID 107754344
(2-dimethylarsanylphenyl) N-methylcarbamate;iodomethane
CID 23621979

Frequently Asked Questions

What is the IUPAC name of [2-(butylsulfanylmethyl)phenyl] N-methylcarbamate?
The IUPAC name of [2-(butylsulfanylmethyl)phenyl] N-methylcarbamate (CID 13434047) is [2-(butylsulfanylmethyl)phenyl] N-methylcarbamate.
What is the SMILES notation for [2-(butylsulfanylmethyl)phenyl] N-methylcarbamate?
The canonical SMILES for [2-(butylsulfanylmethyl)phenyl] N-methylcarbamate is CCCCSCc1ccccc1OC(=O)NC.
What is the InChIKey of [2-(butylsulfanylmethyl)phenyl] N-methylcarbamate?
The InChIKey is UKBDHOJVMCYLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-4-9-17-10-11-7-5-6-8-12(11)16-13(15)14-2/h5-8H,3-4,9-10H2,1-2H3,(H,14,15).
What are the key properties of [2-(butylsulfanylmethyl)phenyl] N-methylcarbamate?
[2-(butylsulfanylmethyl)phenyl] N-methylcarbamate has a molecular weight of 253.37 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylsulfanylmethyl)phenyl] N-methylcarbamate is sourced from PubChem (CID 13434047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).