[(2-sulfanylphenyl)methylamino] formate

C8H9NO2S — CID 139565599

IUPAC[(2-sulfanylphenyl)methylamino] formate
SMILESO=CONCc1ccccc1S
InChIInChI=1S/C8H9NO2S/c10-6-11-9-5-7-3-1-2-4-8(7)12/h1-4,6,9,12H,5H2
InChIKeyCKBXRYJCLQYJHP-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.15
Rot. Bonds4

About [(2-sulfanylphenyl)methylamino] formate

[(2-sulfanylphenyl)methylamino] formate (PubChem CID 139565599) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is [(2-sulfanylphenyl)methylamino] formate.

Molecular Properties

Compound Name[(2-sulfanylphenyl)methylamino] formate
PubChem CID139565599
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name[(2-sulfanylphenyl)methylamino] formate
SMILESO=CONCc1ccccc1S
InChIInChI=1S/C8H9NO2S/c10-6-11-9-5-7-3-1-2-4-8(7)12/h1-4,6,9,12H,5H2
InChIKeyCKBXRYJCLQYJHP-UHFFFAOYSA-N
XLogP1.15
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-sulfanylphenyl)methyl formate
CID 59818998
2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol
CID 101403260
2-ethylbenzenethiol;hydrochloride;tetrahydrofluoride
CID 173051848
3-[[(2-sulfanylphenyl)methylamino]methyl]benzaldehyde
CID 142303725
2-[(E)-but-2-enyl]benzenethiol
CID 21159908
2-(dimethoxyphosphorylmethyl)benzenethiol
CID 14265948
(2-sulfanylphenyl)methyl acetate
CID 118370744
2-(2-bromoethyl)benzenethiol
CID 22048103
2-(pyrrolidin-1-ylmethyl)benzenethiol
CID 46785608
2-[2-(methylaminomethyl)phenyl]acetaldehyde
CID 54060686
2-(2-methylsulfonylethyl)benzenethiol
CID 54155278
N-ethoxy-1-[2-(trifluoromethyl)phenyl]methanamine
CID 115279415

Frequently Asked Questions

What is the IUPAC name of [(2-sulfanylphenyl)methylamino] formate?
The IUPAC name of [(2-sulfanylphenyl)methylamino] formate (CID 139565599) is [(2-sulfanylphenyl)methylamino] formate.
What is the SMILES notation for [(2-sulfanylphenyl)methylamino] formate?
The canonical SMILES for [(2-sulfanylphenyl)methylamino] formate is O=CONCc1ccccc1S.
What is the InChIKey of [(2-sulfanylphenyl)methylamino] formate?
The InChIKey is CKBXRYJCLQYJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c10-6-11-9-5-7-3-1-2-4-8(7)12/h1-4,6,9,12H,5H2.
What are the key properties of [(2-sulfanylphenyl)methylamino] formate?
[(2-sulfanylphenyl)methylamino] formate has a molecular weight of 183.23 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-sulfanylphenyl)methylamino] formate is sourced from PubChem (CID 139565599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).