1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid

C12H23NO5S2 — CID 58922113

IUPAC1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid
SMILESS=C(S)NCC1COCCOCCOCCOCCO1
InChIInChI=1S/C12H23NO5S2/c19-12(20)13-9-11-10-17-6-5-15-2-1-14-3-4-16-7-8-18-11/h11H,1-10H2,(H2,13,19,20)
InChIKeySQFKOQFIGUOHQL-UHFFFAOYSA-N
MW325.45 g/mol
LogP0.26
Rot. Bonds2

About 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid

1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid (PubChem CID 58922113) has the molecular formula C12H23NO5S2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid.

Molecular Properties

Compound Name1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid
PubChem CID58922113
Molecular FormulaC12H23NO5S2
Molecular Weight325.45 g/mol
Exact Mass325.10
IUPAC Name1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid
SMILESS=C(S)NCC1COCCOCCOCCOCCO1
InChIInChI=1S/C12H23NO5S2/c19-12(20)13-9-11-10-17-6-5-15-2-1-14-3-4-16-7-8-18-11/h11H,1-10H2,(H2,13,19,20)
InChIKeySQFKOQFIGUOHQL-UHFFFAOYSA-N
XLogP0.26
TPSA58.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid?
The IUPAC name of 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid (CID 58922113) is 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid.
What is the SMILES notation for 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid?
The canonical SMILES for 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid is S=C(S)NCC1COCCOCCOCCOCCO1.
What is the InChIKey of 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid?
The InChIKey is SQFKOQFIGUOHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S2/c19-12(20)13-9-11-10-17-6-5-15-2-1-14-3-4-16-7-8-18-11/h11H,1-10H2,(H2,13,19,20).
What are the key properties of 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid?
1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid has a molecular weight of 325.45 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid is sourced from PubChem (CID 58922113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).