methyl phenylsulfanylformate

C8H8O2S — CID 10241190

IUPACmethyl phenylsulfanylformate
SMILESCOC(=O)Sc1ccccc1
InChIInChI=1S/C8H8O2S/c1-10-8(9)11-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyIIVBYIXASYEMPQ-UHFFFAOYSA-N
MW168.22 g/mol
LogP2.55
Rot. Bonds1

About methyl phenylsulfanylformate

methyl phenylsulfanylformate (PubChem CID 10241190) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is methyl phenylsulfanylformate.

Molecular Properties

Compound Namemethyl phenylsulfanylformate
PubChem CID10241190
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Namemethyl phenylsulfanylformate
SMILESCOC(=O)Sc1ccccc1
InChIInChI=1S/C8H8O2S/c1-10-8(9)11-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyIIVBYIXASYEMPQ-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3-aminophenyl)sulfanylformate
CID 150310713
methyl 2-phenylsulfanylprop-2-enoate
CID 15570459
methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
CID 135016618
methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
CID 67544521
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
(2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid
CID 88607719
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
methyl N-(phenyldisulfanyl)carbamate
CID 88680071
methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate
CID 24977730
methyl N-(phenylsulfanylamino)carbamate
CID 21160766
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate
CID 87626128

Frequently Asked Questions

What is the IUPAC name of methyl phenylsulfanylformate?
The IUPAC name of methyl phenylsulfanylformate (CID 10241190) is methyl phenylsulfanylformate.
What is the SMILES notation for methyl phenylsulfanylformate?
The canonical SMILES for methyl phenylsulfanylformate is COC(=O)Sc1ccccc1.
What is the InChIKey of methyl phenylsulfanylformate?
The InChIKey is IIVBYIXASYEMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c1-10-8(9)11-7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of methyl phenylsulfanylformate?
methyl phenylsulfanylformate has a molecular weight of 168.22 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl phenylsulfanylformate is sourced from PubChem (CID 10241190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).