2-(dimethoxyphosphorylmethyl)benzenethiol

C9H13O3PS — CID 14265948

IUPAC2-(dimethoxyphosphorylmethyl)benzenethiol
SMILESCOP(=O)(Cc1ccccc1S)OC
InChIInChI=1S/C9H13O3PS/c1-11-13(10,12-2)7-8-5-3-4-6-9(8)14/h3-6,14H,7H2,1-2H3
InChIKeyVNGYRQVUTSKRLH-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.96
Rot. Bonds4

About 2-(dimethoxyphosphorylmethyl)benzenethiol

2-(dimethoxyphosphorylmethyl)benzenethiol (PubChem CID 14265948) has the molecular formula C9H13O3PS and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(dimethoxyphosphorylmethyl)benzenethiol.

Molecular Properties

Compound Name2-(dimethoxyphosphorylmethyl)benzenethiol
PubChem CID14265948
Molecular FormulaC9H13O3PS
Molecular Weight232.24 g/mol
Exact Mass232.03
IUPAC Name2-(dimethoxyphosphorylmethyl)benzenethiol
SMILESCOP(=O)(Cc1ccccc1S)OC
InChIInChI=1S/C9H13O3PS/c1-11-13(10,12-2)7-8-5-3-4-6-9(8)14/h3-6,14H,7H2,1-2H3
InChIKeyVNGYRQVUTSKRLH-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethoxyphosphorylmethyl)phenyl]acetamide
CID 13270456
2-ethylbenzenethiol;hydrochloride;tetrahydrofluoride
CID 173051848
2-(dimethoxyphosphorylmethyl)-4-fluoro-1-phenylbenzene
CID 72735167
5-(dimethoxyphosphorylmethyl)-2,3-dimethoxyquinoxaline
CID 140987840
(2-sulfanylphenyl)methyl acetate
CID 118370744
methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate
CID 156768430
dimethoxyphosphanyl-[4-(dimethoxyphosphorylmethyl)naphthalen-1-yl]methanone
CID 21365198
[3-dimethoxyphosphoryl-2-(dimethoxyphosphorylmethyl)propyl]benzene
CID 14030878
propan-2-yl 2-(2-sulfanylphenyl)acetate
CID 67682935
(2-sulfanylphenyl)methyl formate
CID 59818998
3,5-bis(dimethoxyphosphorylmethyl)aniline
CID 10711962
1-(diethoxyphosphorylmethyl)-2-isocyanobenzene
CID 11436695

Frequently Asked Questions

What is the IUPAC name of 2-(dimethoxyphosphorylmethyl)benzenethiol?
The IUPAC name of 2-(dimethoxyphosphorylmethyl)benzenethiol (CID 14265948) is 2-(dimethoxyphosphorylmethyl)benzenethiol.
What is the SMILES notation for 2-(dimethoxyphosphorylmethyl)benzenethiol?
The canonical SMILES for 2-(dimethoxyphosphorylmethyl)benzenethiol is COP(=O)(Cc1ccccc1S)OC.
What is the InChIKey of 2-(dimethoxyphosphorylmethyl)benzenethiol?
The InChIKey is VNGYRQVUTSKRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O3PS/c1-11-13(10,12-2)7-8-5-3-4-6-9(8)14/h3-6,14H,7H2,1-2H3.
What are the key properties of 2-(dimethoxyphosphorylmethyl)benzenethiol?
2-(dimethoxyphosphorylmethyl)benzenethiol has a molecular weight of 232.24 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethoxyphosphorylmethyl)benzenethiol is sourced from PubChem (CID 14265948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).