(6R,7R)-dodecane-6,7-dithiol

C12H26S2 — CID 97050337

IUPAC(6R,7R)-dodecane-6,7-dithiol
SMILESCCCCC[C@@H](S)[C@H](S)CCCCC
InChIInChI=1S/C12H26S2/c1-3-5-7-9-11(13)12(14)10-8-6-4-2/h11-14H,3-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyCCCFXKAUMZCQEG-VXGBXAGGSA-N
MW234.47 g/mol
LogP4.74
Rot. Bonds9

About (6R,7R)-dodecane-6,7-dithiol

(6R,7R)-dodecane-6,7-dithiol (PubChem CID 97050337) has the molecular formula C12H26S2 and a molecular weight of 234.47 g/mol. Its IUPAC name is (6R,7R)-dodecane-6,7-dithiol.

Molecular Properties

Compound Name(6R,7R)-dodecane-6,7-dithiol
PubChem CID97050337
Molecular FormulaC12H26S2
Molecular Weight234.47 g/mol
Exact Mass234.15
IUPAC Name(6R,7R)-dodecane-6,7-dithiol
SMILESCCCCC[C@@H](S)[C@H](S)CCCCC
InChIInChI=1S/C12H26S2/c1-3-5-7-9-11(13)12(14)10-8-6-4-2/h11-14H,3-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyCCCFXKAUMZCQEG-VXGBXAGGSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

docosane-10,11-dithiol
CID 123269259
(9S,10S)-octadecane-9,10-dithiol
CID 98118372
hexadecane-6,7-dithiol
CID 91163003
dodecane-6-thiol
CID 18757094
azane;hexane-1,1-dithiol
CID 146444544
1-iodononatriacontane-1-thiol
CID 87857448
1-sulfanyloctan-1-ol
CID 21400591
1-iodooctane-1-thiol
CID 90280398
1-sulfanylheptan-1-ol
CID 10441848
decane-1,2-dithiol
CID 11229528
heptatriacontan-19-ylphosphane
CID 18405829
nonadecan-10-ylphosphane
CID 175556620

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-dodecane-6,7-dithiol?
The IUPAC name of (6R,7R)-dodecane-6,7-dithiol (CID 97050337) is (6R,7R)-dodecane-6,7-dithiol.
What is the SMILES notation for (6R,7R)-dodecane-6,7-dithiol?
The canonical SMILES for (6R,7R)-dodecane-6,7-dithiol is CCCCC[C@@H](S)[C@H](S)CCCCC.
What is the InChIKey of (6R,7R)-dodecane-6,7-dithiol?
The InChIKey is CCCFXKAUMZCQEG-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H26S2/c1-3-5-7-9-11(13)12(14)10-8-6-4-2/h11-14H,3-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (6R,7R)-dodecane-6,7-dithiol?
(6R,7R)-dodecane-6,7-dithiol has a molecular weight of 234.47 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-dodecane-6,7-dithiol is sourced from PubChem (CID 97050337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).