1-oxa-2,3-dithiacyclotridecane

C10H20OS2 — CID 134811461

IUPAC1-oxa-2,3-dithiacyclotridecane
SMILESC1CCCCCSSOCCCC1
InChIInChI=1S/C10H20OS2/c1-2-4-6-8-10-12-13-11-9-7-5-3-1/h1-10H2
InChIKeyMSKUWZNUAZMWPW-UHFFFAOYSA-N
MW220.40 g/mol
LogP4.43
Rot. Bonds

About 1-oxa-2,3-dithiacyclotridecane

1-oxa-2,3-dithiacyclotridecane (PubChem CID 134811461) has the molecular formula C10H20OS2 and a molecular weight of 220.40 g/mol. Its IUPAC name is 1-oxa-2,3-dithiacyclotridecane.

Molecular Properties

Compound Name1-oxa-2,3-dithiacyclotridecane
PubChem CID134811461
Molecular FormulaC10H20OS2
Molecular Weight220.40 g/mol
Exact Mass220.10
IUPAC Name1-oxa-2,3-dithiacyclotridecane
SMILESC1CCCCCSSOCCCC1
InChIInChI=1S/C10H20OS2/c1-2-4-6-8-10-12-13-11-9-7-5-3-1/h1-10H2
InChIKeyMSKUWZNUAZMWPW-UHFFFAOYSA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxa-2,3-dithiacyclotridecane?
The IUPAC name of 1-oxa-2,3-dithiacyclotridecane (CID 134811461) is 1-oxa-2,3-dithiacyclotridecane.
What is the SMILES notation for 1-oxa-2,3-dithiacyclotridecane?
The canonical SMILES for 1-oxa-2,3-dithiacyclotridecane is C1CCCCCSSOCCCC1.
What is the InChIKey of 1-oxa-2,3-dithiacyclotridecane?
The InChIKey is MSKUWZNUAZMWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS2/c1-2-4-6-8-10-12-13-11-9-7-5-3-1/h1-10H2.
What are the key properties of 1-oxa-2,3-dithiacyclotridecane?
1-oxa-2,3-dithiacyclotridecane has a molecular weight of 220.40 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-2,3-dithiacyclotridecane is sourced from PubChem (CID 134811461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).