1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine

C13H20BrNS — CID 66056872

IUPAC1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine
SMILESCCC(C)CC(N)CSc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNS/c1-3-10(2)8-12(15)9-16-13-6-4-11(14)5-7-13/h4-7,10,12H,3,8-9,15H2,1-2H3
InChIKeySYKHEVGJIIFZSO-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.30
Rot. Bonds6

About 1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine

1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine (PubChem CID 66056872) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine
PubChem CID66056872
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC Name1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine
SMILESCCC(C)CC(N)CSc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNS/c1-3-10(2)8-12(15)9-16-13-6-4-11(14)5-7-13/h4-7,10,12H,3,8-9,15H2,1-2H3
InChIKeySYKHEVGJIIFZSO-UHFFFAOYSA-N
XLogP4.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)sulfanyl-4-methylheptan-2-amine
CID 66056676
1-(4-bromophenyl)sulfanyl-N-ethyl-4-methylhexan-2-amine
CID 66057294
(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine
CID 95457418
1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine
CID 79575020
1-(4-bromophenyl)sulfanyl-3-methylbutan-2-amine
CID 66054298
3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile
CID 43093176
4-methyl-1-propan-2-ylsulfanylhexan-2-amine
CID 65131873
1-bromo-4-(1-chloro-3-methylpentyl)benzene
CID 114875996
4-methyl-1-phenylsulfanylpentan-2-amine
CID 65142507
1-phenylsulfanylbutan-2-amine
CID 24973194
1-(4-bromophenyl)sulfanyl-3-(2,4-dichlorophenyl)propan-2-amine
CID 66057272
[4-methyl-1-(4-methylphenyl)sulfanylhexan-2-yl]hydrazine
CID 105236985

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine (CID 66056872) is 1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine is CCC(C)CC(N)CSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine?
The InChIKey is SYKHEVGJIIFZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-3-10(2)8-12(15)9-16-13-6-4-11(14)5-7-13/h4-7,10,12H,3,8-9,15H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine?
1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine has a molecular weight of 302.28 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine is sourced from PubChem (CID 66056872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).