2-(4-bromophenyl)-2-heptyl-1,3-dithiolane

C16H23BrS2 — CID 11187498

IUPAC2-(4-bromophenyl)-2-heptyl-1,3-dithiolane
SMILESCCCCCCCC1(c2ccc(Br)cc2)SCCS1
InChIInChI=1S/C16H23BrS2/c1-2-3-4-5-6-11-16(18-12-13-19-16)14-7-9-15(17)10-8-14/h7-10H,2-6,11-13H2,1H3
InChIKeyKEVZZUTVFYNTGF-UHFFFAOYSA-N
MW359.40 g/mol
LogP6.44
Rot. Bonds7

About 2-(4-bromophenyl)-2-heptyl-1,3-dithiolane

2-(4-bromophenyl)-2-heptyl-1,3-dithiolane (PubChem CID 11187498) has the molecular formula C16H23BrS2 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-heptyl-1,3-dithiolane.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-heptyl-1,3-dithiolane
PubChem CID11187498
Molecular FormulaC16H23BrS2
Molecular Weight359.40 g/mol
Exact Mass358.04
IUPAC Name2-(4-bromophenyl)-2-heptyl-1,3-dithiolane
SMILESCCCCCCCC1(c2ccc(Br)cc2)SCCS1
InChIInChI=1S/C16H23BrS2/c1-2-3-4-5-6-11-16(18-12-13-19-16)14-7-9-15(17)10-8-14/h7-10H,2-6,11-13H2,1H3
InChIKeyKEVZZUTVFYNTGF-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.40
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromopentyl)-2-phenyl-1,3-dithiane
CID 10315549
2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide
CID 54516993
(1R,4R,5S)-4-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-6-methylbicyclo[3.1.1]heptan-2-one
CID 142205331
5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1R,2S,5R)-5-hydroxy-2-propan-2-ylcyclohexyl]benzene-1,3-diol
CID 89329773
1-bromo-4-tetradecylbenzene
CID 71337489
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
[5-(2-butyl-1,3-dithian-2-yl)-2-chlorophenyl]hydrazine
CID 10425931
6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene
CID 66603450
5-(2-hexyl-1,3-dithiolan-2-yl)-2-(3-hydroxycyclohexyl)-3-propan-2-yloxyphenol
CID 142205335
2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
CID 59479587

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-heptyl-1,3-dithiolane?
The IUPAC name of 2-(4-bromophenyl)-2-heptyl-1,3-dithiolane (CID 11187498) is 2-(4-bromophenyl)-2-heptyl-1,3-dithiolane.
What is the SMILES notation for 2-(4-bromophenyl)-2-heptyl-1,3-dithiolane?
The canonical SMILES for 2-(4-bromophenyl)-2-heptyl-1,3-dithiolane is CCCCCCCC1(c2ccc(Br)cc2)SCCS1.
What is the InChIKey of 2-(4-bromophenyl)-2-heptyl-1,3-dithiolane?
The InChIKey is KEVZZUTVFYNTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrS2/c1-2-3-4-5-6-11-16(18-12-13-19-16)14-7-9-15(17)10-8-14/h7-10H,2-6,11-13H2,1H3.
What are the key properties of 2-(4-bromophenyl)-2-heptyl-1,3-dithiolane?
2-(4-bromophenyl)-2-heptyl-1,3-dithiolane has a molecular weight of 359.40 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-heptyl-1,3-dithiolane is sourced from PubChem (CID 11187498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).