1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine

C16H17ClFNS — CID 5461876

IUPAC1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCc1cc(Cl)c([18F])cc1Sc1ccccc1CN(C)C
InChIInChI=1S/C16H17ClFNS/c1-11-8-13(17)14(18)9-16(11)20-15-7-5-4-6-12(15)10-19(2)3/h4-9H,10H2,1-3H3/i18-1
InChIKeyXPJCWJSVPBMPOX-SQZVAGKESA-N
MW308.84 g/mol
LogP5.00
Rot. Bonds4

About 1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine

1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine (PubChem CID 5461876) has the molecular formula C16H17ClFNS and a molecular weight of 308.84 g/mol. Its IUPAC name is 1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
PubChem CID5461876
Molecular FormulaC16H17ClFNS
Molecular Weight308.84 g/mol
Exact Mass308.08
IUPAC Name1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCc1cc(Cl)c([18F])cc1Sc1ccccc1CN(C)C
InChIInChI=1S/C16H17ClFNS/c1-11-8-13(17)14(18)9-16(11)20-15-7-5-4-6-12(15)10-19(2)3/h4-9H,10H2,1-3H3/i18-1
InChIKeyXPJCWJSVPBMPOX-SQZVAGKESA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.84
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine (CID 5461876) is 1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine is Cc1cc(Cl)c([18F])cc1Sc1ccccc1CN(C)C.
What is the InChIKey of 1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The InChIKey is XPJCWJSVPBMPOX-SQZVAGKESA-N. The full InChI is InChI=1S/C16H17ClFNS/c1-11-8-13(17)14(18)9-16(11)20-15-7-5-4-6-12(15)10-19(2)3/h4-9H,10H2,1-3H3/i18-1.
What are the key properties of 1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine has a molecular weight of 308.84 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-5-(18F)fluoro-2-methylphenyl)sulfanylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 5461876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).