docosane-10,11-dithiol

C22H46S2 — CID 123269259

IUPACdocosane-10,11-dithiol
SMILESCCCCCCCCCCCC(S)C(S)CCCCCCCCC
InChIInChI=1S/C22H46S2/c1-3-5-7-9-11-12-14-16-18-20-22(24)21(23)19-17-15-13-10-8-6-4-2/h21-24H,3-20H2,1-2H3
InChIKeyBZPRTCHKNKJZSP-UHFFFAOYSA-N
MW374.74 g/mol
LogP8.64
Rot. Bonds19

About docosane-10,11-dithiol

docosane-10,11-dithiol (PubChem CID 123269259) has the molecular formula C22H46S2 and a molecular weight of 374.74 g/mol. Its IUPAC name is docosane-10,11-dithiol.

Molecular Properties

Compound Namedocosane-10,11-dithiol
PubChem CID123269259
Molecular FormulaC22H46S2
Molecular Weight374.74 g/mol
Exact Mass374.30
IUPAC Namedocosane-10,11-dithiol
SMILESCCCCCCCCCCCC(S)C(S)CCCCCCCCC
InChIInChI=1S/C22H46S2/c1-3-5-7-9-11-12-14-16-18-20-22(24)21(23)19-17-15-13-10-8-6-4-2/h21-24H,3-20H2,1-2H3
InChIKeyBZPRTCHKNKJZSP-UHFFFAOYSA-N
XLogP8.64
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.74
LogP ≤ 58.64
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

(9S,10S)-octadecane-9,10-dithiol
CID 98118372
hexadecane-6,7-dithiol
CID 91163003
(6R,7R)-dodecane-6,7-dithiol
CID 97050337
dodecane-6-thiol
CID 18757094
1-iodononatriacontane-1-thiol
CID 87857448
1-sulfanylheptan-1-ol
CID 10441848
1-sulfanyloctan-1-ol
CID 21400591
1-iodooctane-1-thiol
CID 90280398
heptatriacontan-19-ylphosphane
CID 18405829
nonadecan-10-ylphosphane
CID 175556620
dodecan-6-ylphosphane
CID 88935198
azane;hexane-1,1-dithiol
CID 146444544

Frequently Asked Questions

What is the IUPAC name of docosane-10,11-dithiol?
The IUPAC name of docosane-10,11-dithiol (CID 123269259) is docosane-10,11-dithiol.
What is the SMILES notation for docosane-10,11-dithiol?
The canonical SMILES for docosane-10,11-dithiol is CCCCCCCCCCCC(S)C(S)CCCCCCCCC.
What is the InChIKey of docosane-10,11-dithiol?
The InChIKey is BZPRTCHKNKJZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46S2/c1-3-5-7-9-11-12-14-16-18-20-22(24)21(23)19-17-15-13-10-8-6-4-2/h21-24H,3-20H2,1-2H3.
What are the key properties of docosane-10,11-dithiol?
docosane-10,11-dithiol has a molecular weight of 374.74 g/mol, XLogP of 8.64, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosane-10,11-dithiol is sourced from PubChem (CID 123269259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).