5-bromo-2-octylsulfanylaniline

C14H22BrNS — CID 43306029

IUPAC5-bromo-2-octylsulfanylaniline
SMILESCCCCCCCCSc1ccc(Br)cc1N
InChIInChI=1S/C14H22BrNS/c1-2-3-4-5-6-7-10-17-14-9-8-12(15)11-13(14)16/h8-9,11H,2-7,10,16H2,1H3
InChIKeyGYBFECGQSQDQMJ-UHFFFAOYSA-N
MW316.31 g/mol
LogP5.48
Rot. Bonds8

About 5-bromo-2-octylsulfanylaniline

5-bromo-2-octylsulfanylaniline (PubChem CID 43306029) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is 5-bromo-2-octylsulfanylaniline.

Molecular Properties

Compound Name5-bromo-2-octylsulfanylaniline
PubChem CID43306029
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC Name5-bromo-2-octylsulfanylaniline
SMILESCCCCCCCCSc1ccc(Br)cc1N
InChIInChI=1S/C14H22BrNS/c1-2-3-4-5-6-7-10-17-14-9-8-12(15)11-13(14)16/h8-9,11H,2-7,10,16H2,1H3
InChIKeyGYBFECGQSQDQMJ-UHFFFAOYSA-N
XLogP5.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.31
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-decylsulfanylaniline
CID 55222801
5-bromo-2-(3-chloropropylsulfanyl)aniline
CID 22735760
5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride
CID 69183094
5-chloro-2-nonylsulfanylaniline
CID 43129563
5-(2-amino-4-bromophenyl)sulfanylpentanoic acid
CID 61317426
2-pentylsulfanyl-5-(trifluoromethyl)aniline
CID 43134930
5-methylsulfonyl-2-pentylsulfanylaniline
CID 107747722
3-amino-4-pentylsulfanylbenzamide
CID 107747782
1-(5-bromo-2-butylsulfanylphenyl)ethanamine
CID 82969612
5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline
CID 114472724
5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
CID 54961067
1,2-bis(tricosylsulfanyl)benzene
CID 91011021

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-octylsulfanylaniline?
The IUPAC name of 5-bromo-2-octylsulfanylaniline (CID 43306029) is 5-bromo-2-octylsulfanylaniline.
What is the SMILES notation for 5-bromo-2-octylsulfanylaniline?
The canonical SMILES for 5-bromo-2-octylsulfanylaniline is CCCCCCCCSc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-octylsulfanylaniline?
The InChIKey is GYBFECGQSQDQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-2-3-4-5-6-7-10-17-14-9-8-12(15)11-13(14)16/h8-9,11H,2-7,10,16H2,1H3.
What are the key properties of 5-bromo-2-octylsulfanylaniline?
5-bromo-2-octylsulfanylaniline has a molecular weight of 316.31 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-octylsulfanylaniline is sourced from PubChem (CID 43306029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).