O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate

C10H12FNOS2 — CID 174536699

IUPACO-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate
SMILESCCOC(=S)Sc1ccc(F)c(CN)c1
InChIInChI=1S/C10H12FNOS2/c1-2-13-10(14)15-8-3-4-9(11)7(5-8)6-12/h3-5H,2,6,12H2,1H3
InChIKeyCZCQRUWSAXUYCP-UHFFFAOYSA-N
MW245.34 g/mol
LogP2.70
Rot. Bonds3

About O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate

O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate (PubChem CID 174536699) has the molecular formula C10H12FNOS2 and a molecular weight of 245.34 g/mol. Its IUPAC name is O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate
PubChem CID174536699
Molecular FormulaC10H12FNOS2
Molecular Weight245.34 g/mol
Exact Mass245.03
IUPAC NameO-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate
SMILESCCOC(=S)Sc1ccc(F)c(CN)c1
InChIInChI=1S/C10H12FNOS2/c1-2-13-10(14)15-8-3-4-9(11)7(5-8)6-12/h3-5H,2,6,12H2,1H3
InChIKeyCZCQRUWSAXUYCP-UHFFFAOYSA-N
XLogP2.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate
CID 134176674
(2-fluoro-5-methylphenyl)methanamine;hydrochloride
CID 117064774
[3-(aminomethyl)-4-fluorophenyl]methanamine
CID 62072221
[5-(2,6-difluoro-3-methylphenyl)-2-fluorophenyl]methanamine
CID 82822985
3-(aminomethyl)-4-fluoro-N-methylaniline
CID 82502624
(2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate
CID 158607964
methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
CID 58316390
ethyl 2-(4-chloro-3-fluorophenyl)sulfanyl-2-oxoacetate
CID 91657310
O-ethyl (2,5,7-trifluoro-9-oxofluoren-4-yl)sulfanylmethanethioate
CID 15037285
[2-fluoro-5-(3-fluoro-5-methylphenyl)phenyl]methanamine
CID 79690313
N-[3-(aminomethyl)-4-fluorophenyl]acetamide
CID 62317128
2-[3-(aminomethyl)-4-fluorophenyl]ethanamine
CID 55255604

Frequently Asked Questions

What is the IUPAC name of O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate (CID 174536699) is O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate is CCOC(=S)Sc1ccc(F)c(CN)c1.
What is the InChIKey of O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate?
The InChIKey is CZCQRUWSAXUYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNOS2/c1-2-13-10(14)15-8-3-4-9(11)7(5-8)6-12/h3-5H,2,6,12H2,1H3.
What are the key properties of O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate?
O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate has a molecular weight of 245.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate is sourced from PubChem (CID 174536699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).