1-(3-octylsulfanylphenyl)ethanamine

C16H27NS — CID 64662322

IUPAC1-(3-octylsulfanylphenyl)ethanamine
SMILESCCCCCCCCSc1cccc(C(C)N)c1
InChIInChI=1S/C16H27NS/c1-3-4-5-6-7-8-12-18-16-11-9-10-15(13-16)14(2)17/h9-11,13-14H,3-8,12,17H2,1-2H3
InChIKeyWCCICCDKHFLWLQ-UHFFFAOYSA-N
MW265.47 g/mol
LogP5.16
Rot. Bonds9

About 1-(3-octylsulfanylphenyl)ethanamine

1-(3-octylsulfanylphenyl)ethanamine (PubChem CID 64662322) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 1-(3-octylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name1-(3-octylsulfanylphenyl)ethanamine
PubChem CID64662322
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name1-(3-octylsulfanylphenyl)ethanamine
SMILESCCCCCCCCSc1cccc(C(C)N)c1
InChIInChI=1S/C16H27NS/c1-3-4-5-6-7-8-12-18-16-11-9-10-15(13-16)14(2)17/h9-11,13-14H,3-8,12,17H2,1-2H3
InChIKeyWCCICCDKHFLWLQ-UHFFFAOYSA-N
XLogP5.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(3-nonylsulfanylphenyl)ethanamine
CID 64664208
4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
CID 64662549
N-methyl-1-(3-pentylsulfanylphenyl)ethanamine
CID 64663527
N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
CID 64665512
1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine
CID 64663148
1-[3-(2-phenylethylsulfanyl)phenyl]ethanamine
CID 64662525
1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol
CID 107264416
1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine
CID 64663316
nickel;octylsulfanylbenzene
CID 157277722
3-decylsulfanylbenzaldehyde
CID 66356420
3-heptylsulfanylbenzaldehyde
CID 66355979
(3-pentylsulfanylphenyl)methanol
CID 66347769

Frequently Asked Questions

What is the IUPAC name of 1-(3-octylsulfanylphenyl)ethanamine?
The IUPAC name of 1-(3-octylsulfanylphenyl)ethanamine (CID 64662322) is 1-(3-octylsulfanylphenyl)ethanamine.
What is the SMILES notation for 1-(3-octylsulfanylphenyl)ethanamine?
The canonical SMILES for 1-(3-octylsulfanylphenyl)ethanamine is CCCCCCCCSc1cccc(C(C)N)c1.
What is the InChIKey of 1-(3-octylsulfanylphenyl)ethanamine?
The InChIKey is WCCICCDKHFLWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-3-4-5-6-7-8-12-18-16-11-9-10-15(13-16)14(2)17/h9-11,13-14H,3-8,12,17H2,1-2H3.
What are the key properties of 1-(3-octylsulfanylphenyl)ethanamine?
1-(3-octylsulfanylphenyl)ethanamine has a molecular weight of 265.47 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-octylsulfanylphenyl)ethanamine is sourced from PubChem (CID 64662322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).