[2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid

C15H13NO3S — CID 175543565

IUPAC[2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid
SMILESO=Cc1ccccc1-c1c(S)cccc1CNC(=O)O
InChIInChI=1S/C15H13NO3S/c17-9-11-4-1-2-6-12(11)14-10(8-16-15(18)19)5-3-7-13(14)20/h1-7,9,16,20H,8H2,(H,18,19)
InChIKeyXKXVTDHHPWBSHI-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.22
Rot. Bonds4

About [2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid

[2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid (PubChem CID 175543565) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is [2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid.

Molecular Properties

Compound Name[2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid
PubChem CID175543565
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name[2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid
SMILESO=Cc1ccccc1-c1c(S)cccc1CNC(=O)O
InChIInChI=1S/C15H13NO3S/c17-9-11-4-1-2-6-12(11)14-10(8-16-15(18)19)5-3-7-13(14)20/h1-7,9,16,20H,8H2,(H,18,19)
InChIKeyXKXVTDHHPWBSHI-UHFFFAOYSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[2-(2-formylphenyl)-3-sulfanylphenyl]methylamino]-oxidosulfanium
CID 175543496
[2-[bis(sulfanyl)methyl]phenyl]methylcarbamic acid
CID 88834702
3-formyl-2-(2-formylphenyl)benzoic acid
CID 87124248
3-formyl-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 142955446
2-[2-(aminomethyl)-6-methylphenyl]-3-sulfanylbenzaldehyde
CID 135353844
2-[2-(oxo(113C)methyl)phenyl](13C2)benzaldehyde
CID 169434237
2-(2-bromo-3-formylphenyl)acetic acid
CID 175440752
benzyl 2-(2-formylphenyl)-3-methylbenzoate
CID 170993305
methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate
CID 20631617
2-[2-(2-methylpropanoyl)phenyl]benzaldehyde
CID 174491970
ethane;2-[10-(2-formylphenyl)anthracen-9-yl]benzaldehyde
CID 143224039
N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide
CID 107024172

Frequently Asked Questions

What is the IUPAC name of [2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid?
The IUPAC name of [2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid (CID 175543565) is [2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid.
What is the SMILES notation for [2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid?
The canonical SMILES for [2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid is O=Cc1ccccc1-c1c(S)cccc1CNC(=O)O.
What is the InChIKey of [2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid?
The InChIKey is XKXVTDHHPWBSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-9-11-4-1-2-6-12(11)14-10(8-16-15(18)19)5-3-7-13(14)20/h1-7,9,16,20H,8H2,(H,18,19).
What are the key properties of [2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid?
[2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid has a molecular weight of 287.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-formylphenyl)-3-sulfanylphenyl]methylcarbamic acid is sourced from PubChem (CID 175543565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).