2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol

C9H20S7 — CID 54441669

IUPAC2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol
SMILESSCCSC(CS)C(CS)SC(CS)CS
InChIInChI=1S/C9H20S7/c10-1-2-15-8(5-13)9(6-14)16-7(3-11)4-12/h7-14H,1-6H2
InChIKeyWONLBNYZTCCGMI-UHFFFAOYSA-N
MW352.73 g/mol
LogP3.21
Rot. Bonds10

About 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol

2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol (PubChem CID 54441669) has the molecular formula C9H20S7 and a molecular weight of 352.73 g/mol. Its IUPAC name is 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol.

Molecular Properties

Compound Name2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol
PubChem CID54441669
Molecular FormulaC9H20S7
Molecular Weight352.73 g/mol
Exact Mass351.96
IUPAC Name2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol
SMILESSCCSC(CS)C(CS)SC(CS)CS
InChIInChI=1S/C9H20S7/c10-1-2-15-8(5-13)9(6-14)16-7(3-11)4-12/h7-14H,1-6H2
InChIKeyWONLBNYZTCCGMI-UHFFFAOYSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(disulfanyl)-2-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 155237339
2-(2-sulfanylethylsulfanyl)-3-[[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]trisulfanyl]propane-1-thiol
CID 175012684
2-(2-sulfanylethylsulfanyl)pentane-1-thiol
CID 23516631
3-(2-sulfanylethylsulfanyl)-2-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropane-1-thiol
CID 23083486
2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol
CID 87106223
5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol
CID 154945571
2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;2-sulfanylpropane-1,3-diol
CID 163915227
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
1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
CID 170374294
1,3-bis(2-sulfanylethylsulfanyl)propane-1,2,3-trithiol
CID 172838322
2-propylsulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 20695357
3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol
CID 158677450

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol?
The IUPAC name of 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol (CID 54441669) is 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol.
What is the SMILES notation for 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol?
The canonical SMILES for 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol is SCCSC(CS)C(CS)SC(CS)CS.
What is the InChIKey of 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol?
The InChIKey is WONLBNYZTCCGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S7/c10-1-2-15-8(5-13)9(6-14)16-7(3-11)4-12/h7-14H,1-6H2.
What are the key properties of 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol?
2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol has a molecular weight of 352.73 g/mol, XLogP of 3.21, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol is sourced from PubChem (CID 54441669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).