2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane

C10H19Cl3S2 — CID 155048538

IUPAC2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane
SMILESCCC(C)C(SSC(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H19Cl3S2/c1-6-7(2)8(10(11,12)13)14-15-9(3,4)5/h7-8H,6H2,1-5H3
InChIKeyKFBZOHAVKAHXJH-UHFFFAOYSA-N
MW309.76 g/mol
LogP5.95
Rot. Bonds4

About 2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane

2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane (PubChem CID 155048538) has the molecular formula C10H19Cl3S2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane.

Molecular Properties

Compound Name2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane
PubChem CID155048538
Molecular FormulaC10H19Cl3S2
Molecular Weight309.76 g/mol
Exact Mass308.00
IUPAC Name2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane
SMILESCCC(C)C(SSC(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H19Cl3S2/c1-6-7(2)8(10(11,12)13)14-15-9(3,4)5/h7-8H,6H2,1-5H3
InChIKeyKFBZOHAVKAHXJH-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.76
LogP ≤ 55.95
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'}

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Related Compounds

2-(tert-butyldisulfanyl)-3-methylpentane
CID 170145664
(2R)-2-(tert-butyldisulfanyl)-1-chlorobutane
CID 170145730
3-(tert-butyldisulfanyl)-1,1-dichlorobutane
CID 169030356
3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane
CID 155048511
(2S)-2-(tert-butyldisulfanyl)-1-fluoro-3-methylbutane
CID 155048528
1-(tert-butyldisulfanyl)-2-methyl-1-propan-2-yloxypropane
CID 155631207
(1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol
CID 51682652
(2R)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane
CID 154990276
(2S)-1,1,1-trichloro-3-methyl-2-(propan-2-yldisulfanyl)butane
CID 155048627
(3R,4R)-3,4-dimethylhexane;methane
CID 159261482
2,4,4,5,6-pentamethyloctane
CID 57491109
ethyl-methyl-bis[(2-methylpropan-2-yl)oxy]phosphanium
CID 23418603

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane?
The IUPAC name of 2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane (CID 155048538) is 2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane.
What is the SMILES notation for 2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane?
The canonical SMILES for 2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane is CCC(C)C(SSC(C)(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane?
The InChIKey is KFBZOHAVKAHXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Cl3S2/c1-6-7(2)8(10(11,12)13)14-15-9(3,4)5/h7-8H,6H2,1-5H3.
What are the key properties of 2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane?
2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane has a molecular weight of 309.76 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane is sourced from PubChem (CID 155048538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).