1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine

C27H32ClNS — CID 138744739

IUPAC1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine
SMILESCCC(N)(CC)CCc1ccc(Sc2cccc(CCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C27H32ClNS/c1-3-27(29,4-2)18-17-23-15-16-25(20-26(23)28)30-24-12-8-11-22(19-24)14-13-21-9-6-5-7-10-21/h5-12,15-16,19-20H,3-4,13-14,17-18,29H2,1-2H3
InChIKeyQYQYMDTYMDHJND-UHFFFAOYSA-N
MW438.08 g/mol
LogP7.73
Rot. Bonds10

About 1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine

1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine (PubChem CID 138744739) has the molecular formula C27H32ClNS and a molecular weight of 438.08 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine.

Molecular Properties

Compound Name1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine
PubChem CID138744739
Molecular FormulaC27H32ClNS
Molecular Weight438.08 g/mol
Exact Mass437.19
IUPAC Name1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine
SMILESCCC(N)(CC)CCc1ccc(Sc2cccc(CCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C27H32ClNS/c1-3-27(29,4-2)18-17-23-15-16-25(20-26(23)28)30-24-12-8-11-22(19-24)14-13-21-9-6-5-7-10-21/h5-12,15-16,19-20H,3-4,13-14,17-18,29H2,1-2H3
InChIKeyQYQYMDTYMDHJND-UHFFFAOYSA-N
XLogP7.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.08
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine?
The IUPAC name of 1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine (CID 138744739) is 1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine.
What is the SMILES notation for 1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine?
The canonical SMILES for 1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine is CCC(N)(CC)CCc1ccc(Sc2cccc(CCc3ccccc3)c2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine?
The InChIKey is QYQYMDTYMDHJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClNS/c1-3-27(29,4-2)18-17-23-15-16-25(20-26(23)28)30-24-12-8-11-22(19-24)14-13-21-9-6-5-7-10-21/h5-12,15-16,19-20H,3-4,13-14,17-18,29H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine?
1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine has a molecular weight of 438.08 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]-3-ethylpentan-3-amine is sourced from PubChem (CID 138744739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).