1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol

C8H18S5 — CID 87523690

IUPAC1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol
SMILESCCC(S)CSC(S)CSCCS
InChIInChI=1S/C8H18S5/c1-2-7(10)5-13-8(11)6-12-4-3-9/h7-11H,2-6H2,1H3
InChIKeyXXUUQTZVUXKDKN-UHFFFAOYSA-N
MW274.57 g/mol
LogP3.35
Rot. Bonds8

About 1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol

1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol (PubChem CID 87523690) has the molecular formula C8H18S5 and a molecular weight of 274.57 g/mol. Its IUPAC name is 1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol.

Molecular Properties

Compound Name1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol
PubChem CID87523690
Molecular FormulaC8H18S5
Molecular Weight274.57 g/mol
Exact Mass274.00
IUPAC Name1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol
SMILESCCC(S)CSC(S)CSCCS
InChIInChI=1S/C8H18S5/c1-2-7(10)5-13-8(11)6-12-4-3-9/h7-11H,2-6H2,1H3
InChIKeyXXUUQTZVUXKDKN-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.57
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol 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

1-butylsulfanylbutane-2-thiol
CID 141089021
1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
CID 170374294
2-ethyl-3-(2-sulfanylethylsulfanylmethyl)butane-1,4-dithiol
CID 129044926
2-propylsulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 20695357
3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol
CID 146406075
2-butylsulfanylethanethiol
CID 3613970
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
1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol
CID 90895816
1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol
CID 139922252
4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol
CID 175462193
3-(2-sulfanylethylsulfanyl)-2-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropane-1-thiol
CID 23083486

Frequently Asked Questions

What is the IUPAC name of 1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol?
The IUPAC name of 1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol (CID 87523690) is 1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol.
What is the SMILES notation for 1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol?
The canonical SMILES for 1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol is CCC(S)CSC(S)CSCCS.
What is the InChIKey of 1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol?
The InChIKey is XXUUQTZVUXKDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S5/c1-2-7(10)5-13-8(11)6-12-4-3-9/h7-11H,2-6H2,1H3.
What are the key properties of 1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol?
1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol has a molecular weight of 274.57 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol is sourced from PubChem (CID 87523690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).