1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine

C16H18ClNS — CID 63532150

IUPAC1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine
SMILESCc1ccc(C)c(Sc2ccc(C(C)N)cc2Cl)c1
InChIInChI=1S/C16H18ClNS/c1-10-4-5-11(2)16(8-10)19-15-7-6-13(12(3)18)9-14(15)17/h4-9,12H,18H2,1-3H3
InChIKeyUZCXUDJBLPOFBT-UHFFFAOYSA-N
MW291.85 g/mol
LogP5.13
Rot. Bonds3

About 1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine

1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine (PubChem CID 63532150) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is 1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine
PubChem CID63532150
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine
SMILESCc1ccc(C)c(Sc2ccc(C(C)N)cc2Cl)c1
InChIInChI=1S/C16H18ClNS/c1-10-4-5-11(2)16(8-10)19-15-7-6-13(12(3)18)9-14(15)17/h4-9,12H,18H2,1-3H3
InChIKeyUZCXUDJBLPOFBT-UHFFFAOYSA-N
XLogP5.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.85
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 78944451
(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
CID 78944427
(1R)-1-[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 55184274
[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]methanamine
CID 63404960
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
(1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine
CID 63532454
(1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923297
1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
CID 55130165
3-chloro-4-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 63087256
(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78938399
1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 62911755
1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923212

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine?
The IUPAC name of 1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine (CID 63532150) is 1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine.
What is the SMILES notation for 1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine?
The canonical SMILES for 1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine is Cc1ccc(C)c(Sc2ccc(C(C)N)cc2Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine?
The InChIKey is UZCXUDJBLPOFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-10-4-5-11(2)16(8-10)19-15-7-6-13(12(3)18)9-14(15)17/h4-9,12H,18H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine?
1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine has a molecular weight of 291.85 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 63532150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).