3-dodecyldithiolane

C15H30S2 — CID 89268246

IUPAC3-dodecyldithiolane
SMILESCCCCCCCCCCCCC1CCSS1
InChIInChI=1S/C15H30S2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16-17-15/h15H,2-14H2,1H3
InChIKeyQBRUOFLWUJUJKC-UHFFFAOYSA-N
MW274.54 g/mol
LogP6.45
Rot. Bonds11

About 3-dodecyldithiolane

3-dodecyldithiolane (PubChem CID 89268246) has the molecular formula C15H30S2 and a molecular weight of 274.54 g/mol. Its IUPAC name is 3-dodecyldithiolane.

Molecular Properties

Compound Name3-dodecyldithiolane
PubChem CID89268246
Molecular FormulaC15H30S2
Molecular Weight274.54 g/mol
Exact Mass274.18
IUPAC Name3-dodecyldithiolane
SMILESCCCCCCCCCCCCC1CCSS1
InChIInChI=1S/C15H30S2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16-17-15/h15H,2-14H2,1H3
InChIKeyQBRUOFLWUJUJKC-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethoxyethane;3-pentyldithiolane
CID 143672531
3-nonyldithiolane;propyl hexanoate
CID 174853685
6-(dithiolan-3-yl)hexan-1-amine
CID 142820519
6-[(3S)-dithiolan-3-yl]hexan-1-ol
CID 170367733
3-(11,11-dimethyldodecyl)dithiolane
CID 59717736
(3R)-3-(5-methylhexyl)dithiolane
CID 134168405
2-nonylthietane
CID 21487379
(3R)-3-(5-methylhex-5-enyl)dithiolane;propane
CID 155594485
1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
CID 171758255
5-(dithiolan-3-yl)pentanal
CID 23587421
5-(dithiolan-3-yl)pentylsulfanyl-bis(sulfanyl)phosphane
CID 54524649
5-(dithiolan-3-yl)pentanal;oxophosphane
CID 90421880

Frequently Asked Questions

What is the IUPAC name of 3-dodecyldithiolane?
The IUPAC name of 3-dodecyldithiolane (CID 89268246) is 3-dodecyldithiolane.
What is the SMILES notation for 3-dodecyldithiolane?
The canonical SMILES for 3-dodecyldithiolane is CCCCCCCCCCCCC1CCSS1.
What is the InChIKey of 3-dodecyldithiolane?
The InChIKey is QBRUOFLWUJUJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30S2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16-17-15/h15H,2-14H2,1H3.
What are the key properties of 3-dodecyldithiolane?
3-dodecyldithiolane has a molecular weight of 274.54 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyldithiolane is sourced from PubChem (CID 89268246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).