3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol

C10H22S7 — CID 59055224

IUPAC3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol
SMILESC/S(=C\C(CS)SCC(CS)SCCS)CS
InChIInChI=1S/C10H22S7/c1-17(8-14)7-10(5-13)16-6-9(4-12)15-3-2-11/h7,9-14H,2-6,8H2,1H3
InChIKeyCURVZNWAGQSEDP-UHFFFAOYSA-N
MW366.76 g/mol
LogP3.57
Rot. Bonds10

About 3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol

3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol (PubChem CID 59055224) has the molecular formula C10H22S7 and a molecular weight of 366.76 g/mol. Its IUPAC name is 3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol.

Molecular Properties

Compound Name3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol
PubChem CID59055224
Molecular FormulaC10H22S7
Molecular Weight366.76 g/mol
Exact Mass365.98
IUPAC Name3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol
SMILESC/S(=C\C(CS)SCC(CS)SCCS)CS
InChIInChI=1S/C10H22S7/c1-17(8-14)7-10(5-13)16-6-9(4-12)15-3-2-11/h7,9-14H,2-6,8H2,1H3
InChIKeyCURVZNWAGQSEDP-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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-propylsulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 20695357
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
4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol
CID 175462193
2-(2-sulfanylethylsulfanyl)pentane-1-thiol
CID 23516631
1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
CID 170374294
2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;2-sulfanylpropane-1,3-diol
CID 163915227
trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane
CID 158040802
1-(2-hydroxyethylsulfanyl)-3-[2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylpropan-2-ol;3-propylsulfanyl-2-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropane-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 158693477
3-(2-sulfanylethylsulfanyl)-2-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropane-1-thiol
CID 23083486
2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol
CID 141470064

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol?
The IUPAC name of 3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol (CID 59055224) is 3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol.
What is the SMILES notation for 3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol?
The canonical SMILES for 3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol is C/S(=C\C(CS)SCC(CS)SCCS)CS.
What is the InChIKey of 3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol?
The InChIKey is CURVZNWAGQSEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S7/c1-17(8-14)7-10(5-13)16-6-9(4-12)15-3-2-11/h7,9-14H,2-6,8H2,1H3.
What are the key properties of 3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol?
3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol has a molecular weight of 366.76 g/mol, XLogP of 3.57, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-[methyl(sulfanylmethyl)-λ4-sulfanylidene]-3-sulfanylpropan-2-yl]sulfanyl-2-(2-sulfanylethylsulfanyl)propane-1-thiol is sourced from PubChem (CID 59055224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).