(4-methylphenyl)sulfanyl formate

C8H8O2S — CID 90971780

IUPAC(4-methylphenyl)sulfanyl formate
SMILESCc1ccc(SOC=O)cc1
InChIInChI=1S/C8H8O2S/c1-7-2-4-8(5-3-7)11-10-6-9/h2-6H,1H3
InChIKeyYMAWSPDMKPQXOG-UHFFFAOYSA-N
MW168.22 g/mol
LogP2.18
Rot. Bonds3

About (4-methylphenyl)sulfanyl formate

(4-methylphenyl)sulfanyl formate (PubChem CID 90971780) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is (4-methylphenyl)sulfanyl formate.

Molecular Properties

Compound Name(4-methylphenyl)sulfanyl formate
PubChem CID90971780
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name(4-methylphenyl)sulfanyl formate
SMILESCc1ccc(SOC=O)cc1
InChIInChI=1S/C8H8O2S/c1-7-2-4-8(5-3-7)11-10-6-9/h2-6H,1H3
InChIKeyYMAWSPDMKPQXOG-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl p-toluenesulfonate
CID 6645
Toluenesulfonamide formaldehyde resin
CID 159985
Ethyl p-methylbenzenesulfonate
CID 6638
Propyl p-toluenesulfonate
CID 69035
Benzenesulfinic acid, 4-methyl-, methyl ester
CID 10285823
Methan-d3-ol, p-toluenesulfonate
CID 12261013
Ethyl 4-methylbenzene-1-sulfinate
CID 329520
1-Methoxysulfanyl-4-methylbenzene
CID 325505
Methyl-13C tosylate
CID 12261014
Fluoromethyl 4-methylbenzenesulfonate
CID 13862289
(4-Methylphenyl)sulfonyl acetate
CID 292480
methyl (S)-4-methylbenzenesulfinate
CID 12214484

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfanyl formate?
The IUPAC name of (4-methylphenyl)sulfanyl formate (CID 90971780) is (4-methylphenyl)sulfanyl formate.
What is the SMILES notation for (4-methylphenyl)sulfanyl formate?
The canonical SMILES for (4-methylphenyl)sulfanyl formate is Cc1ccc(SOC=O)cc1.
What is the InChIKey of (4-methylphenyl)sulfanyl formate?
The InChIKey is YMAWSPDMKPQXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c1-7-2-4-8(5-3-7)11-10-6-9/h2-6H,1H3.
What are the key properties of (4-methylphenyl)sulfanyl formate?
(4-methylphenyl)sulfanyl formate has a molecular weight of 168.22 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfanyl formate is sourced from PubChem (CID 90971780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).