2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol

C9H20S4 — CID 129044926

IUPAC2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol
SMILESCCC(CS)C(CS)CSCCS
InChIInChI=1S/C9H20S4/c1-2-8(5-11)9(6-12)7-13-4-3-10/h8-12H,2-7H2,1H3
InChIKeyCQDSPMHNEZKLJK-UHFFFAOYSA-N
MW256.53 g/mol
LogP3.15
Rot. Bonds8

About 2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol

2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol (PubChem CID 129044926) has the molecular formula C9H20S4 and a molecular weight of 256.53 g/mol. Its IUPAC name is 2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol.

Molecular Properties

Compound Name2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol
PubChem CID129044926
Molecular FormulaC9H20S4
Molecular Weight256.53 g/mol
Exact Mass256.04
IUPAC Name2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol
SMILESCCC(CS)C(CS)CSCCS
InChIInChI=1S/C9H20S4/c1-2-8(5-11)9(6-12)7-13-4-3-10/h8-12H,2-7H2,1H3
InChIKeyCQDSPMHNEZKLJK-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.53
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol
CID 139922252
2-propylsulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 20695357
1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol
CID 87523690
3-(2-sulfanylethylsulfanyl)-2-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropane-1-thiol
CID 23083486
1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol
CID 155461515
3-(2-sulfanylethylsulfanyl)-2-[1-(2-sulfanylethylsulfanyl)butan-2-ylsulfanyl]propane-1-thiol;2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;3-(2-sulfanylethylsulfanyl)-2-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol
CID 160834171
2-(2-sulfanylethylsulfanyl)ethanethiol
CID 89313137
2-(1-ethylsulfanylpropan-2-ylsulfanyl)-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 170090551
4-(2-methylbutylsulfanyl)butane-1-thiol
CID 107766515
3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol
CID 146406075
1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
CID 170374294
2-butylsulfanylethanethiol
CID 3613970

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol?
The IUPAC name of 2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol (CID 129044926) is 2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol.
What is the SMILES notation for 2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol?
The canonical SMILES for 2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol is CCC(CS)C(CS)CSCCS.
What is the InChIKey of 2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol?
The InChIKey is CQDSPMHNEZKLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S4/c1-2-8(5-11)9(6-12)7-13-4-3-10/h8-12H,2-7H2,1H3.
What are the key properties of 2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol?
2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol has a molecular weight of 256.53 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol is sourced from PubChem (CID 129044926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).