6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane

C18H36Cl2S2 — CID 155048568

IUPAC6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane
SMILESCCCCCCC(CCCCC)[C@@H](SSC(C)(C)C)C(Cl)Cl
InChIInChI=1S/C18H36Cl2S2/c1-6-8-10-12-14-15(13-11-9-7-2)16(17(19)20)21-22-18(3,4)5/h15-17H,6-14H2,1-5H3/t15?,16-/m1/s1
InChIKeyGLSVNUYXHMQQSY-OEMAIJDKSA-N
MW387.53 g/mol
LogP8.51
Rot. Bonds13

About 6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane

6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane (PubChem CID 155048568) has the molecular formula C18H36Cl2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane.

Molecular Properties

Compound Name6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane
PubChem CID155048568
Molecular FormulaC18H36Cl2S2
Molecular Weight387.53 g/mol
Exact Mass386.16
IUPAC Name6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane
SMILESCCCCCCC(CCCCC)[C@@H](SSC(C)(C)C)C(Cl)Cl
InChIInChI=1S/C18H36Cl2S2/c1-6-8-10-12-14-15(13-11-9-7-2)16(17(19)20)21-22-18(3,4)5/h15-17H,6-14H2,1-5H3/t15?,16-/m1/s1
InChIKeyGLSVNUYXHMQQSY-OEMAIJDKSA-N
XLogP8.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 58.51
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

6-[(1R)-1-(tert-butyldisulfanyl)-3,3-dichloropropyl]dodecane
CID 170145639
7-[(1R)-1-(tert-butyldisulfanyl)-2-fluoroethyl]tridecane
CID 170145629
(5S)-5-[chloro(iodo)methyl]dodecane
CID 167141279
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
6-[(1R)-2,2,2-trichloro-1-(propan-2-yldisulfanyl)ethyl]dodecane
CID 155048463
8,9-dibutylhexadecane
CID 530025
3-chloro-2,2-dimethylhexadecane
CID 63461295
4,5-dipropyltetradecane
CID 21490606
8-hexyl-7-propyltriacontane
CID 21490607
9,10-diethyloctadecane
CID 530164
11-octadecan-9-yl-10,12-dioctylhenicosane
CID 91046537

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane?
The IUPAC name of 6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane (CID 155048568) is 6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane.
What is the SMILES notation for 6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane?
The canonical SMILES for 6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane is CCCCCCC(CCCCC)[C@@H](SSC(C)(C)C)C(Cl)Cl.
What is the InChIKey of 6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane?
The InChIKey is GLSVNUYXHMQQSY-OEMAIJDKSA-N. The full InChI is InChI=1S/C18H36Cl2S2/c1-6-8-10-12-14-15(13-11-9-7-2)16(17(19)20)21-22-18(3,4)5/h15-17H,6-14H2,1-5H3/t15?,16-/m1/s1.
What are the key properties of 6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane?
6-[(1R)-1-(tert-butyldisulfanyl)-2,2-dichloroethyl]dodecane has a molecular weight of 387.53 g/mol, XLogP of 8.51, 13 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)-2,2-dichloroethyl]dodecane is sourced from PubChem (CID 155048568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).