[2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium

C16H35S11+ — CID 172693465

IUPAC[2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium
SMILESSCCCSC(S)C(SCCCS)[S+](SCCCS)C(CS)CSCCS
InChIInChI=1S/C16H34S11/c17-4-1-8-24-15(22)16(25-9-2-5-18)27(26-10-3-6-19)14(12-21)13-23-11-7-20/h14-16H,1-13H2,(H5-,17,18,19,20,21,22)/p+1
InChIKeyBZORSKXBIOYGBK-UHFFFAOYSA-O
MW580.19 g/mol
LogP6.22
Rot. Bonds20

About [2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium

[2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium (PubChem CID 172693465) has the molecular formula C16H35S11+ and a molecular weight of 580.19 g/mol. Its IUPAC name is [2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium.

Molecular Properties

Compound Name[2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium
PubChem CID172693465
Molecular FormulaC16H35S11+
Molecular Weight580.19 g/mol
Exact Mass578.97
IUPAC Name[2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium
SMILESSCCCSC(S)C(SCCCS)[S+](SCCCS)C(CS)CSCCS
InChIInChI=1S/C16H34S11/c17-4-1-8-24-15(22)16(25-9-2-5-18)27(26-10-3-6-19)14(12-21)13-23-11-7-20/h14-16H,1-13H2,(H5-,17,18,19,20,21,22)/p+1
InChIKeyBZORSKXBIOYGBK-UHFFFAOYSA-O
XLogP6.22
TPSA0.00 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.19
LogP ≤ 56.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium with MolForge

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Related Compounds

3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1-thiol
CID 139816250
3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol
CID 158677450
2-(sulfanylmethylsulfanyl)ethanethiol;3-(sulfanylmethylsulfanyl)propane-1-thiol
CID 160544641
1,3-bis(2-sulfanylethylsulfanyl)propane-1,2,3-trithiol
CID 172838322
1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol
CID 139922252
3-(2-sulfanylethylsulfanyl)-2-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropane-1-thiol
CID 23083486
4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol
CID 175462193
3-[2-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethyldisulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1,2-dithiol
CID 146406075
2-butylsulfanylethanethiol
CID 3613970
4-(2-methylpropylsulfanyl)butane-1-thiol
CID 57461880
2-propylsulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 20695357
2-(2-sulfanylethylsulfanyl)ethanethiol
CID 89313137

Frequently Asked Questions

What is the IUPAC name of [2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium?
The IUPAC name of [2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium (CID 172693465) is [2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium.
What is the SMILES notation for [2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium?
The canonical SMILES for [2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium is SCCCSC(S)C(SCCCS)[S+](SCCCS)C(CS)CSCCS.
What is the InChIKey of [2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium?
The InChIKey is BZORSKXBIOYGBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H34S11/c17-4-1-8-24-15(22)16(25-9-2-5-18)27(26-10-3-6-19)14(12-21)13-23-11-7-20/h14-16H,1-13H2,(H5-,17,18,19,20,21,22)/p+1.
What are the key properties of [2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium?
[2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium has a molecular weight of 580.19 g/mol, XLogP of 6.22, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium is sourced from PubChem (CID 172693465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).