1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one

C12H18O3S — CID 172612278

IUPAC1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one
SMILESO=C1CCCCC12SCCCC21OCCO1
InChIInChI=1S/C12H18O3S/c13-10-4-1-2-5-11(10)12(6-3-9-16-11)14-7-8-15-12/h1-9H2
InChIKeyZVZPDICAFQYXNY-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.14
Rot. Bonds

About 1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one

1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one (PubChem CID 172612278) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one.

Molecular Properties

Compound Name1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one
PubChem CID172612278
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one
SMILESO=C1CCCCC12SCCCC21OCCO1
InChIInChI=1S/C12H18O3S/c13-10-4-1-2-5-11(10)12(6-3-9-16-11)14-7-8-15-12/h1-9H2
InChIKeyZVZPDICAFQYXNY-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one?
The IUPAC name of 1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one (CID 172612278) is 1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one.
What is the SMILES notation for 1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one?
The canonical SMILES for 1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one is O=C1CCCCC12SCCCC21OCCO1.
What is the InChIKey of 1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one?
The InChIKey is ZVZPDICAFQYXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c13-10-4-1-2-5-11(10)12(6-3-9-16-11)14-7-8-15-12/h1-9H2.
What are the key properties of 1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one?
1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one has a molecular weight of 242.34 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-12-thiadispiro[4.0.56.45]pentadecan-7-one is sourced from PubChem (CID 172612278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).