2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol

C8H15NOS5 — CID 130194145

IUPAC2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
SMILESO=C=NC(S)CSC(CS)CSCCS
InChIInChI=1S/C8H15NOS5/c10-6-9-8(13)5-15-7(3-12)4-14-2-1-11/h7-8,11-13H,1-5H2
InChIKeyNZCAJGVMKMCRHD-UHFFFAOYSA-N
MW301.55 g/mol
LogP2.27
Rot. Bonds9

About 2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol

2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol (PubChem CID 130194145) has the molecular formula C8H15NOS5 and a molecular weight of 301.55 g/mol. Its IUPAC name is 2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol.

Molecular Properties

Compound Name2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
PubChem CID130194145
Molecular FormulaC8H15NOS5
Molecular Weight301.55 g/mol
Exact Mass300.98
IUPAC Name2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
SMILESO=C=NC(S)CSC(CS)CSCCS
InChIInChI=1S/C8H15NOS5/c10-6-9-8(13)5-15-7(3-12)4-14-2-1-11/h7-8,11-13H,1-5H2
InChIKeyNZCAJGVMKMCRHD-UHFFFAOYSA-N
XLogP2.27
TPSA29.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.55
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol
CID 175462193
2-propylsulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 20695357
3-(2-sulfanylethylsulfanyl)-2-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropane-1-thiol
CID 23083486
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)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;2-sulfanylpropane-1,3-diol
CID 163915227
3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol
CID 161244767
1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
CID 170374294
2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol
CID 150798859
trisodium;2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol;2,3-bis(2-sulfidoethylsulfanyl)propane-1-thiolate;chloromethane
CID 158040802
3-(disulfanyl)-2-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 155237339
2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol
CID 141470064
1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-ol
CID 139922252

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol?
The IUPAC name of 2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol (CID 130194145) is 2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol.
What is the SMILES notation for 2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol?
The canonical SMILES for 2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol is O=C=NC(S)CSC(CS)CSCCS.
What is the InChIKey of 2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol?
The InChIKey is NZCAJGVMKMCRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS5/c10-6-9-8(13)5-15-7(3-12)4-14-2-1-11/h7-8,11-13H,1-5H2.
What are the key properties of 2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol?
2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol has a molecular weight of 301.55 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanato-2-sulfanylethyl)sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol is sourced from PubChem (CID 130194145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).