2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine

C18H23NS — CID 46233507

IUPAC2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine
SMILESCc1cccc(C)c1-c1cccc(SCCN(C)C)c1
InChIInChI=1S/C18H23NS/c1-14-7-5-8-15(2)18(14)16-9-6-10-17(13-16)20-12-11-19(3)4/h5-10,13H,11-12H2,1-4H3
InChIKeyOYVDUQWNJIYTLW-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.62
Rot. Bonds5

About 2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine

2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine (PubChem CID 46233507) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine
PubChem CID46233507
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC Name2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine
SMILESCc1cccc(C)c1-c1cccc(SCCN(C)C)c1
InChIInChI=1S/C18H23NS/c1-14-7-5-8-15(2)18(14)16-9-6-10-17(13-16)20-12-11-19(3)4/h5-10,13H,11-12H2,1-4H3
InChIKeyOYVDUQWNJIYTLW-UHFFFAOYSA-N
XLogP4.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dothiepin
CID 3155
Dosulepin
CID 5284550
Captodiame
CID 10240
Dothiepin Hydrochloride
CID 9884029
2-(Biphenyl-2-ylthio)-N,N-dimethylethanamine
CID 46233381
2-(Biphenyl-3-ylthio)-N,N-dimethylethanamine
CID 46233485
Ethanamine, 2-[(diphenylmethyl)thio]-N,N-dimethyl-
CID 3028320
cis-Dothiepin hydrochloride
CID 6420022
Dothiepin, Z-
CID 5282426
Dothiepin sulfoxide
CID 5365233
Captodiame Hydrochloride
CID 11589318
3-(2,9-difluorodibenzo[b,e]thiepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine
CID 826543

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine (CID 46233507) is 2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine is Cc1cccc(C)c1-c1cccc(SCCN(C)C)c1.
What is the InChIKey of 2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is OYVDUQWNJIYTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-14-7-5-8-15(2)18(14)16-9-6-10-17(13-16)20-12-11-19(3)4/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine?
2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 285.46 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylphenyl)phenyl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 46233507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).