1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine

C18H30BrNS — CID 66158840

IUPAC1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine
SMILESCCCCCCCCC(CSc1cccc(Br)c1)NCC
InChIInChI=1S/C18H30BrNS/c1-3-5-6-7-8-9-12-17(20-4-2)15-21-18-13-10-11-16(19)14-18/h10-11,13-14,17,20H,3-9,12,15H2,1-2H3
InChIKeyPUBBVAOBHLVCPA-UHFFFAOYSA-N
MW372.42 g/mol
LogP6.27
Rot. Bonds12

About 1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine

1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine (PubChem CID 66158840) has the molecular formula C18H30BrNS and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine
PubChem CID66158840
Molecular FormulaC18H30BrNS
Molecular Weight372.42 g/mol
Exact Mass371.13
IUPAC Name1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine
SMILESCCCCCCCCC(CSc1cccc(Br)c1)NCC
InChIInChI=1S/C18H30BrNS/c1-3-5-6-7-8-9-12-17(20-4-2)15-21-18-13-10-11-16(19)14-18/h10-11,13-14,17,20H,3-9,12,15H2,1-2H3
InChIKeyPUBBVAOBHLVCPA-UHFFFAOYSA-N
XLogP6.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 56.27
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-ethyl-1-(3-fluorophenyl)sulfanylnonan-2-amine
CID 66071669
1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine
CID 66054321
1-(3-bromophenyl)sulfanylhexan-2-ylhydrazine
CID 105238265
1-(3-bromophenyl)sulfanylundecan-2-amine
CID 66161373
1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine
CID 104806304
1-(3-bromophenyl)-3-(3-bromophenyl)sulfanyl-N-ethylpropan-2-amine
CID 66161199
1-(4-bromophenyl)sulfanyl-N-ethylhexan-2-amine
CID 66054722
1-(3-bromophenyl)-N-ethyloctan-2-amine
CID 63413493
1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine
CID 66159440
1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine
CID 66070622
1-(3-chlorophenyl)sulfanyl-N-propylnonan-2-amine
CID 66146019
1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine
CID 103010950

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine (CID 66158840) is 1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine is CCCCCCCCC(CSc1cccc(Br)c1)NCC.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine?
The InChIKey is PUBBVAOBHLVCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNS/c1-3-5-6-7-8-9-12-17(20-4-2)15-21-18-13-10-11-16(19)14-18/h10-11,13-14,17,20H,3-9,12,15H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine?
1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine has a molecular weight of 372.42 g/mol, XLogP of 6.27, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine is sourced from PubChem (CID 66158840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).