1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine

C16H18ClNS — CID 107560390

IUPAC1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine
SMILESCc1ccc(SCC(N)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C16H18ClNS/c1-11-3-7-14(8-4-11)19-10-16(18)13-6-5-12(2)15(17)9-13/h3-9,16H,10,18H2,1-2H3
InChIKeyKOZWDLJUEMLNTQ-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.75
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine

1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine (PubChem CID 107560390) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine
PubChem CID107560390
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine
SMILESCc1ccc(SCC(N)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C16H18ClNS/c1-11-3-7-14(8-4-11)19-10-16(18)13-6-5-12(2)15(17)9-13/h3-9,16H,10,18H2,1-2H3
InChIKeyKOZWDLJUEMLNTQ-UHFFFAOYSA-N
XLogP4.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine (CID 107560390) is 1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine is Cc1ccc(SCC(N)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine?
The InChIKey is KOZWDLJUEMLNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-11-3-7-14(8-4-11)19-10-16(18)13-6-5-12(2)15(17)9-13/h3-9,16H,10,18H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine?
1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine has a molecular weight of 291.85 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine is sourced from PubChem (CID 107560390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).