(1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine

C16H19NS — CID 29040516

IUPAC(1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
SMILESCc1ccc(Sc2ccccc2[C@H](C)N)cc1C
InChIInChI=1S/C16H19NS/c1-11-8-9-14(10-12(11)2)18-16-7-5-4-6-15(16)13(3)17/h4-10,13H,17H2,1-3H3/t13-/m0/s1
InChIKeyNAZFTCHYFUZXPA-ZDUSSCGKSA-N
MW257.40 g/mol
LogP4.47
Rot. Bonds3

About (1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine

(1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine (PubChem CID 29040516) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is (1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
PubChem CID29040516
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name(1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
SMILESCc1ccc(Sc2ccccc2[C@H](C)N)cc1C
InChIInChI=1S/C16H19NS/c1-11-8-9-14(10-12(11)2)18-16-7-5-4-6-15(16)13(3)17/h4-10,13H,17H2,1-3H3/t13-/m0/s1
InChIKeyNAZFTCHYFUZXPA-ZDUSSCGKSA-N
XLogP4.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]propan-1-amine
CID 103959494
1-[2-(3,4-dimethylphenyl)sulfanylphenyl]-N-ethylethanamine
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[2-(3,4-dimethylphenyl)sulfanylphenyl]methanamine
CID 43528946
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478528
2-chloro-6-(3,4-dimethylphenyl)sulfanylaniline
CID 113458839
(1S)-1-[2-(4-nitrophenyl)sulfanylphenyl]ethanamine
CID 55184275
(1R)-1-[2-(2-bromophenyl)sulfanylphenyl]ethanamine
CID 78938611
bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride
CID 134129357
1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium
CID 145084785
4-(2-methoxyphenyl)sulfanyl-2-methylaniline
CID 61298004
1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750875
(1R)-1-[2-(2-methylfuran-3-yl)sulfanylphenyl]ethanamine
CID 107780656

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine (CID 29040516) is (1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine is Cc1ccc(Sc2ccccc2[C@H](C)N)cc1C.
What is the InChIKey of (1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine?
The InChIKey is NAZFTCHYFUZXPA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NS/c1-11-8-9-14(10-12(11)2)18-16-7-5-4-6-15(16)13(3)17/h4-10,13H,17H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine?
(1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine has a molecular weight of 257.40 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 29040516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).