1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

C13H20O2S3 — CID 79971334

IUPAC1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESO=C(C1CCOC2(CCSC2)C1)C1CSCCS1
InChIInChI=1S/C13H20O2S3/c14-12(11-8-16-5-6-18-11)10-1-3-15-13(7-10)2-4-17-9-13/h10-11H,1-9H2
InChIKeySZWBPRZQZRMZED-UHFFFAOYSA-N
MW304.50 g/mol
LogP2.71
Rot. Bonds2

About 1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (PubChem CID 79971334) has the molecular formula C13H20O2S3 and a molecular weight of 304.50 g/mol. Its IUPAC name is 1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
PubChem CID79971334
Molecular FormulaC13H20O2S3
Molecular Weight304.50 g/mol
Exact Mass304.06
IUPAC Name1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESO=C(C1CCOC2(CCSC2)C1)C1CSCCS1
InChIInChI=1S/C13H20O2S3/c14-12(11-8-16-5-6-18-11)10-1-3-15-13(7-10)2-4-17-9-13/h10-11H,1-9H2
InChIKeySZWBPRZQZRMZED-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone
CID 80622871
(2,2-dimethylcyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 107003974
(2-methylcyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921070
1,4-dithian-2-yl(oxan-4-yl)methanone
CID 79971303
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 80609661
cyclohexyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79913237
(1-aminocyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 116576726
(1,1-dioxothiolan-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 113289668
methyl 6-oxa-2-thiaspiro[4.5]decane-9-carboxylate
CID 106942420
oxan-3-yl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79921446
(3-ethylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79920973
2,2,3,3-tetrafluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
CID 114032513

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of 1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (CID 79971334) is 1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for 1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for 1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is O=C(C1CCOC2(CCSC2)C1)C1CSCCS1.
What is the InChIKey of 1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The InChIKey is SZWBPRZQZRMZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S3/c14-12(11-8-16-5-6-18-11)10-1-3-15-13(7-10)2-4-17-9-13/h10-11H,1-9H2.
What are the key properties of 1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone has a molecular weight of 304.50 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 79971334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).