4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione

C11H16O2S5 — CID 11121380

IUPAC4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione
SMILESCSc1sc(=S)sc1SCCOC1CCCCO1
InChIInChI=1S/C11H16O2S5/c1-15-9-10(18-11(14)17-9)16-7-6-13-8-4-2-3-5-12-8/h8H,2-7H2,1H3
InChIKeyNCIUZYPLWXGJML-UHFFFAOYSA-N
MW340.58 g/mol
LogP4.90
Rot. Bonds6

About 4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione

4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione (PubChem CID 11121380) has the molecular formula C11H16O2S5 and a molecular weight of 340.58 g/mol. Its IUPAC name is 4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione.

Molecular Properties

Compound Name4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione
PubChem CID11121380
Molecular FormulaC11H16O2S5
Molecular Weight340.58 g/mol
Exact Mass339.98
IUPAC Name4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione
SMILESCSc1sc(=S)sc1SCCOC1CCCCO1
InChIInChI=1S/C11H16O2S5/c1-15-9-10(18-11(14)17-9)16-7-6-13-8-4-2-3-5-12-8/h8H,2-7H2,1H3
InChIKeyNCIUZYPLWXGJML-UHFFFAOYSA-N
XLogP4.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.58
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-Dithiolan-2-yl)butoxy]oxane
CID 10978289
2-[5,5,5-Tris(methylsulfanyl)pentoxy]oxane
CID 54042133
2-(2-Methylsulfanylethoxy)oxane
CID 89031036
(4S)-4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione
CID 139384512
4-(3,3-Diethoxypropyl)-1,3-oxathiolane-2-thione
CID 139384535
2-[3-(3-Propylsulfanylpropylsulfanyl)propoxy]oxane
CID 143080012
methyl-[(2S)-5-(oxan-2-yloxy)pentan-2-yl]-sulfanylidene-lambda4-sulfane
CID 147463001
4-Ethylselanyl-5-[2-(oxan-2-yloxy)ethylselanyl]-1,3-dithiole-2-thione
CID 10874013
5-Ethylselanyl-4-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-selone
CID 10896317
4-Ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione
CID 10949417
4-Methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone
CID 10950948
4-Ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one
CID 10981906

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione?
The IUPAC name of 4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione (CID 11121380) is 4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione.
What is the SMILES notation for 4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione?
The canonical SMILES for 4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione is CSc1sc(=S)sc1SCCOC1CCCCO1.
What is the InChIKey of 4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione?
The InChIKey is NCIUZYPLWXGJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S5/c1-15-9-10(18-11(14)17-9)16-7-6-13-8-4-2-3-5-12-8/h8H,2-7H2,1H3.
What are the key properties of 4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione?
4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione has a molecular weight of 340.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione is sourced from PubChem (CID 11121380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).