ethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol

C12H20FNO2S — CID 143189438

IUPACethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol
SMILESCC.CON(C)C(=O)c1ccc(F)cc1.CS
InChIInChI=1S/C9H10FNO2.C2H6.CH4S/c1-11(13-2)9(12)7-3-5-8(10)6-4-7;2*1-2/h3-6H,1-2H3;1-2H3;2H,1H3
InChIKeyHDJLJDIVXOVUEZ-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.03
Rot. Bonds2

About ethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol

ethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol (PubChem CID 143189438) has the molecular formula C12H20FNO2S and a molecular weight of 261.36 g/mol. Its IUPAC name is ethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol.

Molecular Properties

Compound Nameethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol
PubChem CID143189438
Molecular FormulaC12H20FNO2S
Molecular Weight261.36 g/mol
Exact Mass261.12
IUPAC Nameethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol
SMILESCC.CON(C)C(=O)c1ccc(F)cc1.CS
InChIInChI=1S/C9H10FNO2.C2H6.CH4S/c1-11(13-2)9(12)7-3-5-8(10)6-4-7;2*1-2/h3-6H,1-2H3;1-2H3;2H,1H3
InChIKeyHDJLJDIVXOVUEZ-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-N-methyl-4-(methylamino)benzamide
CID 130666687
4-isocyano-N-methoxy-N-methylbenzamide
CID 59354859
2-amino-4-fluoro-N-methoxy-N-methylbenzamide
CID 63110530
3,5-dichloro-4-fluoro-N-methoxy-N-methylbenzamide
CID 145439185
4-(2-amino-2-oxoethoxy)-N-methoxy-N-methylbenzamide
CID 47119792
N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide
CID 86086315
4-(5-fluoro-2-methoxy-4-pyridinyl)-N-methoxy-N-methylbenzamide
CID 118864044
dimethylamino 4-fluorobenzoate
CID 134848619
3-amino-N-methoxy-N,4-dimethylbenzamide
CID 43627456
4-fluoro-N-methyl-N-propylbenzamide
CID 60928889
[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid
CID 87890157
ethyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 54785133

Frequently Asked Questions

What is the IUPAC name of ethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol?
The IUPAC name of ethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol (CID 143189438) is ethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol.
What is the SMILES notation for ethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol?
The canonical SMILES for ethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol is CC.CON(C)C(=O)c1ccc(F)cc1.CS.
What is the InChIKey of ethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol?
The InChIKey is HDJLJDIVXOVUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2.C2H6.CH4S/c1-11(13-2)9(12)7-3-5-8(10)6-4-7;2*1-2/h3-6H,1-2H3;1-2H3;2H,1H3.
What are the key properties of ethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol?
ethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol has a molecular weight of 261.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-fluoro-N-methoxy-N-methylbenzamide;methanethiol is sourced from PubChem (CID 143189438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).