(2-sulfanylphenyl)methyl formate

C8H8O2S — CID 59818998

IUPAC(2-sulfanylphenyl)methyl formate
SMILESO=COCc1ccccc1S
InChIInChI=1S/C8H8O2S/c9-6-10-5-7-3-1-2-4-8(7)11/h1-4,6,11H,5H2
InChIKeyHPXWHQYUMCUPRR-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.65
Rot. Bonds3

About (2-sulfanylphenyl)methyl formate

(2-sulfanylphenyl)methyl formate (PubChem CID 59818998) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is (2-sulfanylphenyl)methyl formate.

Molecular Properties

Compound Name(2-sulfanylphenyl)methyl formate
PubChem CID59818998
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name(2-sulfanylphenyl)methyl formate
SMILESO=COCc1ccccc1S
InChIInChI=1S/C8H8O2S/c9-6-10-5-7-3-1-2-4-8(7)11/h1-4,6,11H,5H2
InChIKeyHPXWHQYUMCUPRR-UHFFFAOYSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
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

(2-prop-2-enylphenyl)methyl formate
CID 173226102
anthracen-1-ylmethyl formate
CID 54364674
[(2-sulfanylphenyl)methylamino] formate
CID 139565599
(3-chloronaphthalen-2-yl)methyl formate
CID 174885528
(3-bromonaphthalen-2-yl)methyl formate
CID 175095690
benzene;(2-carbamoylphenyl)methyl formate
CID 174940813
(2-sulfanylphenyl)methyl acetate
CID 118370744
(2,3-dibromophenyl)methyl formate
CID 173425977
(2-methyl-3-naphthalen-1-ylphenyl)methyl formate
CID 174343361
[2-(2,2-dichloroethenoxy)phenyl]methyl formate
CID 173450979
(2-amino-3-pyridinyl)methyl formate
CID 174668609
[4,5-bis(bromomethyl)-2-(formyloxymethyl)phenyl]methyl formate
CID 58245698

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylphenyl)methyl formate?
The IUPAC name of (2-sulfanylphenyl)methyl formate (CID 59818998) is (2-sulfanylphenyl)methyl formate.
What is the SMILES notation for (2-sulfanylphenyl)methyl formate?
The canonical SMILES for (2-sulfanylphenyl)methyl formate is O=COCc1ccccc1S.
What is the InChIKey of (2-sulfanylphenyl)methyl formate?
The InChIKey is HPXWHQYUMCUPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c9-6-10-5-7-3-1-2-4-8(7)11/h1-4,6,11H,5H2.
What are the key properties of (2-sulfanylphenyl)methyl formate?
(2-sulfanylphenyl)methyl formate has a molecular weight of 168.22 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylphenyl)methyl formate is sourced from PubChem (CID 59818998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).