(2-benzylsulfanylphenyl)-methylcarbamic acid

C15H15NO2S — CID 66593723

IUPAC(2-benzylsulfanylphenyl)-methylcarbamic acid
SMILESCN(C(=O)O)c1ccccc1SCc1ccccc1
InChIInChI=1S/C15H15NO2S/c1-16(15(17)18)13-9-5-6-10-14(13)19-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18)
InChIKeyVNUNTJKRHJBWRU-UHFFFAOYSA-N
MW273.36 g/mol
LogP4.09
Rot. Bonds4

About (2-benzylsulfanylphenyl)-methylcarbamic acid

(2-benzylsulfanylphenyl)-methylcarbamic acid (PubChem CID 66593723) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is (2-benzylsulfanylphenyl)-methylcarbamic acid.

Molecular Properties

Compound Name(2-benzylsulfanylphenyl)-methylcarbamic acid
PubChem CID66593723
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name(2-benzylsulfanylphenyl)-methylcarbamic acid
SMILESCN(C(=O)O)c1ccccc1SCc1ccccc1
InChIInChI=1S/C15H15NO2S/c1-16(15(17)18)13-9-5-6-10-14(13)19-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18)
InChIKeyVNUNTJKRHJBWRU-UHFFFAOYSA-N
XLogP4.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-benzylsulfanylphenyl)-methylcarbamic acid?
The IUPAC name of (2-benzylsulfanylphenyl)-methylcarbamic acid (CID 66593723) is (2-benzylsulfanylphenyl)-methylcarbamic acid.
What is the SMILES notation for (2-benzylsulfanylphenyl)-methylcarbamic acid?
The canonical SMILES for (2-benzylsulfanylphenyl)-methylcarbamic acid is CN(C(=O)O)c1ccccc1SCc1ccccc1.
What is the InChIKey of (2-benzylsulfanylphenyl)-methylcarbamic acid?
The InChIKey is VNUNTJKRHJBWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-16(15(17)18)13-9-5-6-10-14(13)19-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18).
What are the key properties of (2-benzylsulfanylphenyl)-methylcarbamic acid?
(2-benzylsulfanylphenyl)-methylcarbamic acid has a molecular weight of 273.36 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylsulfanylphenyl)-methylcarbamic acid is sourced from PubChem (CID 66593723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).