5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione

C16H26N4O5S6 — CID 51002297

IUPAC5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(CO)(COCC(O)CSc1n[nH]c(=S)s1)COCC(O)CSc1n[nH]c(=S)s1
InChIInChI=1S/C16H26N4O5S6/c1-2-16(7-21,8-24-3-10(22)5-28-14-19-17-12(26)30-14)9-25-4-11(23)6-29-15-20-18-13(27)31-15/h10-11,21-23H,2-9H2,1H3,(H,17,26)(H,18,27)
InChIKeyMIXPYPVNXCKSCF-UHFFFAOYSA-N
MW546.81 g/mol
LogP2.74
Rot. Bonds16

About 5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione

5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 51002297) has the molecular formula C16H26N4O5S6 and a molecular weight of 546.81 g/mol. Its IUPAC name is 5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID51002297
Molecular FormulaC16H26N4O5S6
Molecular Weight546.81 g/mol
Exact Mass546.02
IUPAC Name5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(CO)(COCC(O)CSc1n[nH]c(=S)s1)COCC(O)CSc1n[nH]c(=S)s1
InChIInChI=1S/C16H26N4O5S6/c1-2-16(7-21,8-24-3-10(22)5-28-14-19-17-12(26)30-14)9-25-4-11(23)6-29-15-20-18-13(27)31-15/h10-11,21-23H,2-9H2,1H3,(H,17,26)(H,18,27)
InChIKeyMIXPYPVNXCKSCF-UHFFFAOYSA-N
XLogP2.74
TPSA136.51 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.81
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 51002297) is 5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione is CCC(CO)(COCC(O)CSc1n[nH]c(=S)s1)COCC(O)CSc1n[nH]c(=S)s1.
What is the InChIKey of 5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is MIXPYPVNXCKSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O5S6/c1-2-16(7-21,8-24-3-10(22)5-28-14-19-17-12(26)30-14)9-25-4-11(23)6-29-15-20-18-13(27)31-15/h10-11,21-23H,2-9H2,1H3,(H,17,26)(H,18,27).
What are the key properties of 5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 546.81 g/mol, XLogP of 2.74, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-[2-(hydroxymethyl)-2-[[2-hydroxy-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]methyl]butoxy]propyl]sulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 51002297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).