methyl(phenylmethoxysulfanyl)carbamic acid

C9H11NO3S — CID 88739044

IUPACmethyl(phenylmethoxysulfanyl)carbamic acid
SMILESCN(SOCc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO3S/c1-10(9(11)12)14-13-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)
InChIKeyHQHHQQSEGFGHEH-UHFFFAOYSA-N
MW213.26 g/mol
LogP2.38
Rot. Bonds4

About methyl(phenylmethoxysulfanyl)carbamic acid

methyl(phenylmethoxysulfanyl)carbamic acid (PubChem CID 88739044) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is methyl(phenylmethoxysulfanyl)carbamic acid.

Molecular Properties

Compound Namemethyl(phenylmethoxysulfanyl)carbamic acid
PubChem CID88739044
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Namemethyl(phenylmethoxysulfanyl)carbamic acid
SMILESCN(SOCc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO3S/c1-10(9(11)12)14-13-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)
InChIKeyHQHHQQSEGFGHEH-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;phenylmethoxymethylbenzene
CID 175214238
benzyl N,N-dimethylcarbamate
CID 12963450
phenylmethoxysulfanyloxymethylbenzene
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carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 119134997
2-[methyl(2-phenylmethoxyethyl)amino]propanamide
CID 130767373
benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
CID 70610366
benzyl acetate
CID 8785
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136

Frequently Asked Questions

What is the IUPAC name of methyl(phenylmethoxysulfanyl)carbamic acid?
The IUPAC name of methyl(phenylmethoxysulfanyl)carbamic acid (CID 88739044) is methyl(phenylmethoxysulfanyl)carbamic acid.
What is the SMILES notation for methyl(phenylmethoxysulfanyl)carbamic acid?
The canonical SMILES for methyl(phenylmethoxysulfanyl)carbamic acid is CN(SOCc1ccccc1)C(=O)O.
What is the InChIKey of methyl(phenylmethoxysulfanyl)carbamic acid?
The InChIKey is HQHHQQSEGFGHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-10(9(11)12)14-13-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12).
What are the key properties of methyl(phenylmethoxysulfanyl)carbamic acid?
methyl(phenylmethoxysulfanyl)carbamic acid has a molecular weight of 213.26 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(phenylmethoxysulfanyl)carbamic acid is sourced from PubChem (CID 88739044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).