(2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane

C8H15Cl3S2 — CID 154990276

IUPAC(2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane
SMILESCC(C)SS[C@H](C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H15Cl3S2/c1-5(2)7(8(9,10)11)13-12-6(3)4/h5-7H,1-4H3/t7-/m1/s1
InChIKeyUPALSESZNPOKLH-SSDOTTSWSA-N
MW281.70 g/mol
LogP5.17
Rot. Bonds4

About (2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane

(2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane (PubChem CID 154990276) has the molecular formula C8H15Cl3S2 and a molecular weight of 281.70 g/mol. Its IUPAC name is (2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane.

Molecular Properties

Compound Name(2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane
PubChem CID154990276
Molecular FormulaC8H15Cl3S2
Molecular Weight281.70 g/mol
Exact Mass279.97
IUPAC Name(2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane
SMILESCC(C)SS[C@H](C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H15Cl3S2/c1-5(2)7(8(9,10)11)13-12-6(3)4/h5-7H,1-4H3/t7-/m1/s1
InChIKeyUPALSESZNPOKLH-SSDOTTSWSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.70
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane
CID 155048627
6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane
CID 155048463
2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane
CID 155048538
1,1,1,2-tetrachloropropane
CID 87557158
phosphoric acid;2-(propan-2-yldisulfanyl)propane
CID 174843225
carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane
CID 174664994
2-chloro-2-fluoro-3-methylbutane
CID 88897527
(1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine
CID 154990295
(3R)-1-fluoro-4-methyl-3-(propan-2-yldisulfanyl)pentane
CID 166005107
1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane
CID 155242902
1,1,1,2,3-pentachlorobutane
CID 13215584
5,5,5-trichloro-2,4-dimethylpent-2-ene
CID 173429059

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane?
The IUPAC name of (2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane (CID 154990276) is (2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane.
What is the SMILES notation for (2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane?
The canonical SMILES for (2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane is CC(C)SS[C@H](C(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of (2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane?
The InChIKey is UPALSESZNPOKLH-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15Cl3S2/c1-5(2)7(8(9,10)11)13-12-6(3)4/h5-7H,1-4H3/t7-/m1/s1.
What are the key properties of (2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane?
(2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane has a molecular weight of 281.70 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane is sourced from PubChem (CID 154990276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).