6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane

C19H38Cl2S2 — CID 170145639

IUPAC6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane
SMILESCCCCCCC(CCCCC)[C@@H](CC(Cl)Cl)SSC(C)(C)C
InChIInChI=1S/C19H38Cl2S2/c1-6-8-10-12-14-16(13-11-9-7-2)17(15-18(20)21)22-23-19(3,4)5/h16-18H,6-15H2,1-5H3/t16?,17-/m1/s1
InChIKeyUHNYBZMOPJFIPE-ZYMOGRSISA-N
MW401.55 g/mol
LogP8.90
Rot. Bonds14

About 6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane

6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane (PubChem CID 170145639) has the molecular formula C19H38Cl2S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane.

Molecular Properties

Compound Name6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane
PubChem CID170145639
Molecular FormulaC19H38Cl2S2
Molecular Weight401.55 g/mol
Exact Mass400.18
IUPAC Name6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane
SMILESCCCCCCC(CCCCC)[C@@H](CC(Cl)Cl)SSC(C)(C)C
InChIInChI=1S/C19H38Cl2S2/c1-6-8-10-12-14-16(13-11-9-7-2)17(15-18(20)21)22-23-19(3,4)5/h16-18H,6-15H2,1-5H3/t16?,17-/m1/s1
InChIKeyUHNYBZMOPJFIPE-ZYMOGRSISA-N
XLogP8.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane
CID 170145629
6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane
CID 155048568
6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
CID 170145623
6-[(1R)-3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
CID 170145624
1,1-dichloroheptane
CID 13184
7,8-dihexylicosane
CID 21490611
9,10-dioctylhexacosane
CID 21470284
[(1S,2R)-1-chloro-2-dodecylhexadecyl]-dimethylsilane
CID 129406507
[(1R,2S)-1-chloro-2-dodecylhexadecyl]-dimethylsilane
CID 129406510
7-[(1R)-1-(propan-2-yldisulfanyl)propyl]tridecane
CID 166997699
8,9-dibutylhexadecane
CID 530025
3-chloro-2,2-dimethylhexadecane
CID 63461295

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane?
The IUPAC name of 6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane (CID 170145639) is 6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane.
What is the SMILES notation for 6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane?
The canonical SMILES for 6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane is CCCCCCC(CCCCC)[C@@H](CC(Cl)Cl)SSC(C)(C)C.
What is the InChIKey of 6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane?
The InChIKey is UHNYBZMOPJFIPE-ZYMOGRSISA-N. The full InChI is InChI=1S/C19H38Cl2S2/c1-6-8-10-12-14-16(13-11-9-7-2)17(15-18(20)21)22-23-19(3,4)5/h16-18H,6-15H2,1-5H3/t16?,17-/m1/s1.
What are the key properties of 6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane?
6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane has a molecular weight of 401.55 g/mol, XLogP of 8.90, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane is sourced from PubChem (CID 170145639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).