(4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium

C18H30BrCl2S+ — CID 140547894

IUPAC(4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium
SMILESClC1CCC([S+](C2CCC(Cl)CC2)C2CCC(Br)CC2)CC1
InChIInChI=1S/C18H30BrCl2S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h13-18H,1-12H2/q+1
InChIKeyFFWJLQGVESSUAM-UHFFFAOYSA-N
MW429.32 g/mol
LogP6.41
Rot. Bonds3

About (4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium

(4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium (PubChem CID 140547894) has the molecular formula C18H30BrCl2S+ and a molecular weight of 429.32 g/mol. Its IUPAC name is (4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium.

Molecular Properties

Compound Name(4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium
PubChem CID140547894
Molecular FormulaC18H30BrCl2S+
Molecular Weight429.32 g/mol
Exact Mass427.06
IUPAC Name(4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium
SMILESClC1CCC([S+](C2CCC(Cl)CC2)C2CCC(Br)CC2)CC1
InChIInChI=1S/C18H30BrCl2S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h13-18H,1-12H2/q+1
InChIKeyFFWJLQGVESSUAM-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.32
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4,7,10-tetrabromocyclododecane
CID 101410229
1-(4-bromocyclohexyl)ethanone
CID 118688836
1-bromo-4-ethynylcyclohexane
CID 147846711
trans-(1R,3R)-1-bromo-3-chlorocyclohexane
CID 130836761
1-bromo-4-methylcyclohexane;ethane
CID 91482050
chlorocyclopropane;1,2,3,4,5,6-hexachlorocyclohexane
CID 88651642
magnesium;bromocyclopropane;diacetate
CID 175020388
1,3-dibromo-5-chlorocyclohexane
CID 122583607
(4-chlorocyclohexyl)sulfanium
CID 58693331
1-chloro-4-methylcyclooctane
CID 123842741
lithium 4-bromocyclohexane-1-thiolate
CID 23688002
1-chloro-4-(cyclopropylmethyl)cyclohexane
CID 123424415

Frequently Asked Questions

What is the IUPAC name of (4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium?
The IUPAC name of (4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium (CID 140547894) is (4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium.
What is the SMILES notation for (4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium?
The canonical SMILES for (4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium is ClC1CCC([S+](C2CCC(Cl)CC2)C2CCC(Br)CC2)CC1.
What is the InChIKey of (4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium?
The InChIKey is FFWJLQGVESSUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrCl2S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h13-18H,1-12H2/q+1.
What are the key properties of (4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium?
(4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium has a molecular weight of 429.32 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromocyclohexyl)-bis(4-chlorocyclohexyl)sulfanium is sourced from PubChem (CID 140547894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).