carbon dioxide;1-ethyl-4-fluorobenzene;methanethiol

C10H13FO2S — CID 142000064

IUPACcarbon dioxide;1-ethyl-4-fluorobenzene;methanethiol
SMILESCCc1ccc(F)cc1.CS.O=C=O
InChIInChI=1S/C8H9F.CO2.CH4S/c1-2-7-3-5-8(9)6-4-7;2-1-3;1-2/h3-6H,2H2,1H3;;2H,1H3
InChIKeyYYDXWPLFGFQNRK-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.35
Rot. Bonds1

About carbon dioxide;1-ethyl-4-fluorobenzene;methanethiol

carbon dioxide;1-ethyl-4-fluorobenzene;methanethiol (PubChem CID 142000064) has the molecular formula C10H13FO2S and a molecular weight of 216.28 g/mol. Its IUPAC name is carbon dioxide;1-ethyl-4-fluorobenzene;methanethiol.

Molecular Properties

Compound Namecarbon dioxide;1-ethyl-4-fluorobenzene;methanethiol
PubChem CID142000064
Molecular FormulaC10H13FO2S
Molecular Weight216.28 g/mol
Exact Mass216.06
IUPAC Namecarbon dioxide;1-ethyl-4-fluorobenzene;methanethiol
SMILESCCc1ccc(F)cc1.CS.O=C=O
InChIInChI=1S/C8H9F.CO2.CH4S/c1-2-7-3-5-8(9)6-4-7;2-1-3;1-2/h3-6H,2H2,1H3;;2H,1H3
InChIKeyYYDXWPLFGFQNRK-UHFFFAOYSA-N
XLogP2.35
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-(4-fluorophenyl)benzene
CID 21432911
carbon dioxide;1-(chloromethyl)-4-ethylbenzene
CID 160596653
bis(1-ethyl-4-fluorobenzene);4-fluoro-1,2-dimethylbenzene
CID 143106792
1-ethyl-4-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 64715017
difluoro(methoxy)methane;ethane;1-ethyl-4-fluorobenzene
CID 143602022
N-(4-ethylphenyl)-N'-(4-fluorophenyl)propanediamide
CID 108954018
1,4-diethylbenzene;oxoalumane
CID 174317758
1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 881940
4-ethyl-N-(4-fluorophenyl)-N-phenylaniline
CID 154721984
2-ethyl-6-fluoronaphthalene
CID 58787061
1,4-diethylbenzene;ethane
CID 91207141
alumane;1,4-diethylbenzene
CID 174296012

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-ethyl-4-fluorobenzene;methanethiol?
The IUPAC name of carbon dioxide;1-ethyl-4-fluorobenzene;methanethiol (CID 142000064) is carbon dioxide;1-ethyl-4-fluorobenzene;methanethiol.
What is the SMILES notation for carbon dioxide;1-ethyl-4-fluorobenzene;methanethiol?
The canonical SMILES for carbon dioxide;1-ethyl-4-fluorobenzene;methanethiol is CCc1ccc(F)cc1.CS.O=C=O.
What is the InChIKey of carbon dioxide;1-ethyl-4-fluorobenzene;methanethiol?
The InChIKey is YYDXWPLFGFQNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F.CO2.CH4S/c1-2-7-3-5-8(9)6-4-7;2-1-3;1-2/h3-6H,2H2,1H3;;2H,1H3.
What are the key properties of carbon dioxide;1-ethyl-4-fluorobenzene;methanethiol?
carbon dioxide;1-ethyl-4-fluorobenzene;methanethiol has a molecular weight of 216.28 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-ethyl-4-fluorobenzene;methanethiol is sourced from PubChem (CID 142000064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).