1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol

C22H46S11 — CID 91158172

IUPAC1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol
SMILESCCSC(CSCC(C)S)CSCC(CSCC(C)S)SCC(SCC(C)S)SCC(C)S
InChIInChI=1S/C22H46S11/c1-6-30-20(11-27-7-16(2)23)12-29-14-21(13-28-8-17(3)24)31-15-22(32-9-18(4)25)33-10-19(5)26/h16-26H,6-15H2,1-5H3
InChIKeyBYQQNTPSDPDYBF-UHFFFAOYSA-N
MW663.35 g/mol
LogP8.48
Rot. Bonds23

About 1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol

1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol (PubChem CID 91158172) has the molecular formula C22H46S11 and a molecular weight of 663.35 g/mol. Its IUPAC name is 1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol.

Molecular Properties

Compound Name1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol
PubChem CID91158172
Molecular FormulaC22H46S11
Molecular Weight663.35 g/mol
Exact Mass662.05
IUPAC Name1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol
SMILESCCSC(CSCC(C)S)CSCC(CSCC(C)S)SCC(SCC(C)S)SCC(C)S
InChIInChI=1S/C22H46S11/c1-6-30-20(11-27-7-16(2)23)12-29-14-21(13-28-8-17(3)24)31-15-22(32-9-18(4)25)33-10-19(5)26/h16-26H,6-15H2,1-5H3
InChIKeyBYQQNTPSDPDYBF-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.35
LogP ≤ 58.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol
CID 90895816
2-(1-sulfanylpropan-2-ylsulfanyl)-3-(2-sulfanylpropylsulfanyl)propane-1-thiol
CID 146308393
1-chloro-2,3-bis(ethylsulfanyl)propane
CID 71445887
1-prop-2-enylsulfanylpropane-2-thiol
CID 14297241
3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol
CID 161244767
4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol
CID 175462193
1-[2-[3-(2-hydroxypropylsulfanyl)-2-[2-(2-hydroxypropylsulfanyl)ethylsulfanyl]propyl]sulfanylethylsulfanyl]propan-2-ol
CID 91170500
1,2-bis(ethylsulfanyl)-1-methylsulfanylethane
CID 167045986
1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol
CID 90900971
1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
CID 170374294
2-ethylsulfanyl-1-methylsulfanylpropane
CID 86127985
2-(1-sulfanylpropan-2-ylsulfanyl)-3-[3-sulfanyl-2-(1-sulfanylpropan-2-ylsulfanyl)propyl]sulfanylpropane-1-thiol
CID 142413458

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol?
The IUPAC name of 1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol (CID 91158172) is 1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol.
What is the SMILES notation for 1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol?
The canonical SMILES for 1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol is CCSC(CSCC(C)S)CSCC(CSCC(C)S)SCC(SCC(C)S)SCC(C)S.
What is the InChIKey of 1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol?
The InChIKey is BYQQNTPSDPDYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46S11/c1-6-30-20(11-27-7-16(2)23)12-29-14-21(13-28-8-17(3)24)31-15-22(32-9-18(4)25)33-10-19(5)26/h16-26H,6-15H2,1-5H3.
What are the key properties of 1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol?
1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol has a molecular weight of 663.35 g/mol, XLogP of 8.48, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2,2-bis(2-sulfanylpropylsulfanyl)ethylsulfanyl]-3-(2-sulfanylpropylsulfanyl)propyl]sulfanyl-2-ethylsulfanylpropyl]sulfanylpropane-2-thiol is sourced from PubChem (CID 91158172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).