trans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane

C7H10Cl4S — CID 11587076

IUPACtrans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane
SMILESCl[C@@H]1CCCC[C@H]1SC(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl4S/c8-5-3-1-2-4-6(5)12-7(9,10)11/h5-6H,1-4H2/t5-,6-/m1/s1
InChIKeyBEKBVPFQWACPLC-PHDIDXHHSA-N
MW268.04 g/mol
LogP4.60
Rot. Bonds1

About trans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane

trans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane (PubChem CID 11587076) has the molecular formula C7H10Cl4S and a molecular weight of 268.04 g/mol. Its IUPAC name is trans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane.

Molecular Properties

Compound Nametrans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane
PubChem CID11587076
Molecular FormulaC7H10Cl4S
Molecular Weight268.04 g/mol
Exact Mass265.93
IUPAC Nametrans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane
SMILESCl[C@@H]1CCCC[C@H]1SC(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl4S/c8-5-3-1-2-4-6(5)12-7(9,10)11/h5-6H,1-4H2/t5-,6-/m1/s1
InChIKeyBEKBVPFQWACPLC-PHDIDXHHSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.04
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-1-chloro-2-(trifluoromethylsulfanyl)cyclohexane
CID 11687189
cis-(1S,2R)-1-chloro-2-ethylsulfanylcyclohexane
CID 130847534
(2-chlorocyclohexyl)sulfanylbenzene
CID 12568364
[[[(1R,2R)-2-chlorocyclohexyl]disulfanyl]-diphenylmethyl]benzene
CID 15212582
2-cyclohexyloxy-3-(trichloromethylsulfanyl)oxolane
CID 121005854
1,2,3,4,5,6-hexachlorocyclodecane
CID 23497888
1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid
CID 175770726
[[[(1R,2R)-2-chlorocyclopentyl]disulfanyl]-diphenylmethyl]benzene
CID 15212581
carbanide;(2-chlorocyclopentyl)sulfanylmethyl-methylazanide;bis(dimethylazanide);hafnium(4+)
CID 171766548
S-(2-chlorocyclohexyl)sulfanyl morpholine-4-carbothioate
CID 88809068
2-chlorocyclooctan-1-ol
CID 15084406
1-chloro-2-iodocyclooctane
CID 74820924

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane?
The IUPAC name of trans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane (CID 11587076) is trans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane.
What is the SMILES notation for trans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane?
The canonical SMILES for trans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane is Cl[C@@H]1CCCC[C@H]1SC(Cl)(Cl)Cl.
What is the InChIKey of trans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane?
The InChIKey is BEKBVPFQWACPLC-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H10Cl4S/c8-5-3-1-2-4-6(5)12-7(9,10)11/h5-6H,1-4H2/t5-,6-/m1/s1.
What are the key properties of trans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane?
trans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane has a molecular weight of 268.04 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane is sourced from PubChem (CID 11587076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).