(E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine

C18H20FNS2 — CID 170972332

IUPAC(E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine
SMILESCSc1cccc(Cc2ccccc2SC/C(=C/F)CN)c1
InChIInChI=1S/C18H20FNS2/c1-21-17-7-4-5-14(10-17)9-16-6-2-3-8-18(16)22-13-15(11-19)12-20/h2-8,10-11H,9,12-13,20H2,1H3/b15-11+
InChIKeyVYBOHTIZIIQVDW-RVDMUPIBSA-N
MW333.50 g/mol
LogP4.90
Rot. Bonds7

About (E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine

(E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine (PubChem CID 170972332) has the molecular formula C18H20FNS2 and a molecular weight of 333.50 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine
PubChem CID170972332
Molecular FormulaC18H20FNS2
Molecular Weight333.50 g/mol
Exact Mass333.10
IUPAC Name(E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine
SMILESCSc1cccc(Cc2ccccc2SC/C(=C/F)CN)c1
InChIInChI=1S/C18H20FNS2/c1-21-17-7-4-5-14(10-17)9-16-6-2-3-8-18(16)22-13-15(11-19)12-20/h2-8,10-11H,9,12-13,20H2,1H3/b15-11+
InChIKeyVYBOHTIZIIQVDW-RVDMUPIBSA-N
XLogP4.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-benzyl-3-methylsulfanylbenzene
CID 54461240
3-fluoro-2-[(3-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 66983127
azane;(E)-2-benzyl-3-fluoroprop-2-en-1-amine
CID 70522595
2-(3-methylsulfanylphenyl)acetamide
CID 55254407
1-(3-methylsulfanylphenyl)propan-2-one
CID 53248151
1-ethyl-3-methylsulfanylbenzene
CID 14944133
1-fluoro-3-[(3-methylsulfanylphenyl)methyl]-5-propan-2-yloxybenzene
CID 163226518
O-[(3-methylsulfanylphenyl)methyl]hydroxylamine
CID 117276756
2-[(3-ethoxyphenyl)methyl]-3-fluoroprop-2-en-1-amine
CID 66982957
1-fluoro-4-[1-(3-methylsulfanylphenyl)propan-2-yl]benzene
CID 167069074
benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate
CID 134392562
methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate
CID 156849132

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine (CID 170972332) is (E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine is CSc1cccc(Cc2ccccc2SC/C(=C/F)CN)c1.
What is the InChIKey of (E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine?
The InChIKey is VYBOHTIZIIQVDW-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H20FNS2/c1-21-17-7-4-5-14(10-17)9-16-6-2-3-8-18(16)22-13-15(11-19)12-20/h2-8,10-11H,9,12-13,20H2,1H3/b15-11+.
What are the key properties of (E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine has a molecular weight of 333.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[[2-[(3-methylsulfanylphenyl)methyl]phenyl]sulfanylmethyl]prop-2-en-1-amine is sourced from PubChem (CID 170972332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).