2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine

C18H22ClNS — CID 64632520

IUPAC2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine
SMILESCCNC(c1ccccc1)C(CC)Sc1cccc(Cl)c1
InChIInChI=1S/C18H22ClNS/c1-3-17(21-16-12-8-11-15(19)13-16)18(20-4-2)14-9-6-5-7-10-14/h5-13,17-18,20H,3-4H2,1-2H3
InChIKeyHOOPTMDEYJKWHT-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.56
Rot. Bonds7

About 2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine

2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine (PubChem CID 64632520) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine
PubChem CID64632520
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC Name2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine
SMILESCCNC(c1ccccc1)C(CC)Sc1cccc(Cl)c1
InChIInChI=1S/C18H22ClNS/c1-3-17(21-16-12-8-11-15(19)13-16)18(20-4-2)14-9-6-5-7-10-14/h5-13,17-18,20H,3-4H2,1-2H3
InChIKeyHOOPTMDEYJKWHT-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenyl)sulfanyl-N-ethylheptan-4-amine
CID 64632327
N-ethyl-2-(2-methylphenyl)sulfanyl-1-phenylbutan-1-amine
CID 64649271
2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine
CID 64632583
N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine
CID 64627603
N-ethyl-1-phenyl-2-propylsulfanylbutan-1-amine
CID 64614895
2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine
CID 64633706
3-(3-chlorophenyl)sulfanyl-N-methylheptan-4-amine
CID 64634700
2-butylsulfanyl-N-ethyl-1-phenylbutan-1-amine
CID 64609645
1-(3-chlorophenyl)-2-(3-chlorophenyl)sulfanyl-N-ethylethanamine
CID 66148934
2-(3-bromophenyl)sulfanyl-N-ethyl-1-phenylpropan-1-amine
CID 64634165
2-[1-(ethylamino)-1-phenylbutan-2-yl]sulfanylethanol
CID 64615452
N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine
CID 107763889

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine (CID 64632520) is 2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine is CCNC(c1ccccc1)C(CC)Sc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine?
The InChIKey is HOOPTMDEYJKWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-3-17(21-16-12-8-11-15(19)13-16)18(20-4-2)14-9-6-5-7-10-14/h5-13,17-18,20H,3-4H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine?
2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine has a molecular weight of 319.90 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine is sourced from PubChem (CID 64632520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).