6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane

C17H33Cl3S2 — CID 155048463

IUPAC6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane
SMILESCCCCCCC(CCCCC)[C@@H](SSC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C17H33Cl3S2/c1-5-7-9-11-13-15(12-10-8-6-2)16(17(18,19)20)22-21-14(3)4/h14-16H,5-13H2,1-4H3/t15?,16-/m1/s1
InChIKeyKDCBVRBUVXPLST-OEMAIJDKSA-N
MW407.94 g/mol
LogP8.68
Rot. Bonds13

About 6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane

6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane (PubChem CID 155048463) has the molecular formula C17H33Cl3S2 and a molecular weight of 407.94 g/mol. Its IUPAC name is 6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane.

Molecular Properties

Compound Name6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane
PubChem CID155048463
Molecular FormulaC17H33Cl3S2
Molecular Weight407.94 g/mol
Exact Mass406.11
IUPAC Name6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane
SMILESCCCCCCC(CCCCC)[C@@H](SSC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C17H33Cl3S2/c1-5-7-9-11-13-15(12-10-8-6-2)16(17(18,19)20)22-21-14(3)4/h14-16H,5-13H2,1-4H3/t15?,16-/m1/s1
InChIKeyKDCBVRBUVXPLST-OEMAIJDKSA-N
XLogP8.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
LogP ≤ 58.68
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-(propan-2-yldisulfanyl)propyl]tridecane
CID 166997699
6-[(1S)-2-chloro-1-(propan-2-yldisulfanyl)ethyl]undecane
CID 155048678
6-[(1S)-3-fluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
CID 155048515
6-[(1R)-3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
CID 170145624
6-[3,3-difluoro-1-(propan-2-yldisulfanyl)propyl]dodecane
CID 170145623
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
8-propan-2-ylpentadecane
CID 153475308
6-propan-2-yltridecane
CID 123704479
8,9-dibutylhexadecane
CID 530025
ethane;3-heptylundecan-2-ol
CID 165399351
6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane
CID 155048568

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane?
The IUPAC name of 6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane (CID 155048463) is 6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane.
What is the SMILES notation for 6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane?
The canonical SMILES for 6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane is CCCCCCC(CCCCC)[C@@H](SSC(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane?
The InChIKey is KDCBVRBUVXPLST-OEMAIJDKSA-N. The full InChI is InChI=1S/C17H33Cl3S2/c1-5-7-9-11-13-15(12-10-8-6-2)16(17(18,19)20)22-21-14(3)4/h14-16H,5-13H2,1-4H3/t15?,16-/m1/s1.
What are the key properties of 6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane?
6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane has a molecular weight of 407.94 g/mol, XLogP of 8.68, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane is sourced from PubChem (CID 155048463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).