N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine

C18H23NS2 — CID 79205935

IUPACN-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine
SMILESCCNC(C)c1cccc(SCCSc2ccccc2)c1
InChIInChI=1S/C18H23NS2/c1-3-19-15(2)16-8-7-11-18(14-16)21-13-12-20-17-9-5-4-6-10-17/h4-11,14-15,19H,3,12-13H2,1-2H3
InChIKeyJCJVSPNQUZPFIF-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.24
Rot. Bonds8

About N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine

N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine (PubChem CID 79205935) has the molecular formula C18H23NS2 and a molecular weight of 317.52 g/mol. Its IUPAC name is N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine
PubChem CID79205935
Molecular FormulaC18H23NS2
Molecular Weight317.52 g/mol
Exact Mass317.13
IUPAC NameN-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine
SMILESCCNC(C)c1cccc(SCCSc2ccccc2)c1
InChIInChI=1S/C18H23NS2/c1-3-19-15(2)16-8-7-11-18(14-16)21-13-12-20-17-9-5-4-6-10-17/h4-11,14-15,19H,3,12-13H2,1-2H3
InChIKeyJCJVSPNQUZPFIF-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[3-[1-(ethylamino)ethyl]phenyl]sulfanylhexan-1-ol
CID 107707219
5-[3-[1-(ethylamino)ethyl]phenyl]sulfanylpentan-1-ol
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4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide
CID 64663796
(1R)-1-(3-methylphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 81360352
N-ethyl-1-[3-(2-piperidin-1-ylethylsulfanyl)phenyl]ethanamine
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4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 65251700
N-ethyl-1-[3-(2-pyridin-3-ylethylsulfanyl)phenyl]ethanamine
CID 64664651
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine
CID 64663802
1-(3-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976496
N-ethyl-1-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]phenyl]ethanamine
CID 64666328
N-methyl-1-(3-pentylsulfanylphenyl)ethanamine
CID 64663527
N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
CID 64665512

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine (CID 79205935) is N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine is CCNC(C)c1cccc(SCCSc2ccccc2)c1.
What is the InChIKey of N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine?
The InChIKey is JCJVSPNQUZPFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS2/c1-3-19-15(2)16-8-7-11-18(14-16)21-13-12-20-17-9-5-4-6-10-17/h4-11,14-15,19H,3,12-13H2,1-2H3.
What are the key properties of N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine?
N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine has a molecular weight of 317.52 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 79205935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).