3,4-dibutyl-3H-dithiole

C11H20S2 — CID 118539178

IUPAC3,4-dibutyl-3H-dithiole
SMILESCCCCC1=CSSC1CCCC
InChIInChI=1S/C11H20S2/c1-3-5-7-10-9-12-13-11(10)8-6-4-2/h9,11H,3-8H2,1-2H3
InChIKeyYBRPHVZZZZJKLH-UHFFFAOYSA-N
MW216.41 g/mol
LogP5.01
Rot. Bonds6

About 3,4-dibutyl-3H-dithiole

3,4-dibutyl-3H-dithiole (PubChem CID 118539178) has the molecular formula C11H20S2 and a molecular weight of 216.41 g/mol. Its IUPAC name is 3,4-dibutyl-3H-dithiole.

Molecular Properties

Compound Name3,4-dibutyl-3H-dithiole
PubChem CID118539178
Molecular FormulaC11H20S2
Molecular Weight216.41 g/mol
Exact Mass216.10
IUPAC Name3,4-dibutyl-3H-dithiole
SMILESCCCCC1=CSSC1CCCC
InChIInChI=1S/C11H20S2/c1-3-5-7-10-9-12-13-11(10)8-6-4-2/h9,11H,3-8H2,1-2H3
InChIKeyYBRPHVZZZZJKLH-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500216.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methyl-1-methylsulfanyloct-1-ene
CID 100956910
4-pentyl-3H-1,2-dithiole-3-thione
CID 23273511
1-Methylidene-2-methylsulfanylcyclotridecane
CID 14529197
2-Butyl-Propenyl-Disulfid
CID 129631951
(r)-2-Butyl-1-propenyl disulphide
CID 129855576
(Z)-2-methyl-1-methylsulfanyldec-1-ene
CID 132505443
(E)-2-methyl-1-propylsulfanyloct-1-ene
CID 132579845
(E)-1-hexylsulfanyl-2-methyloct-1-ene
CID 132579848
(Z)-1-deuterio-2-methyl-1-methylsulfanyloct-1-ene
CID 134851777
magnesium;3,4-dibutyl-2H-thiophen-2-ide;bromide
CID 135077309
3-decyl-3H-dithiole
CID 20532948
3-octyl-3H-dithiole
CID 20532949

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-3H-dithiole?
The IUPAC name of 3,4-dibutyl-3H-dithiole (CID 118539178) is 3,4-dibutyl-3H-dithiole.
What is the SMILES notation for 3,4-dibutyl-3H-dithiole?
The canonical SMILES for 3,4-dibutyl-3H-dithiole is CCCCC1=CSSC1CCCC.
What is the InChIKey of 3,4-dibutyl-3H-dithiole?
The InChIKey is YBRPHVZZZZJKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S2/c1-3-5-7-10-9-12-13-11(10)8-6-4-2/h9,11H,3-8H2,1-2H3.
What are the key properties of 3,4-dibutyl-3H-dithiole?
3,4-dibutyl-3H-dithiole has a molecular weight of 216.41 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-3H-dithiole is sourced from PubChem (CID 118539178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).