5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran

C12H18OS2 — CID 117058943

IUPAC5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran
SMILESC1=C(COCC2=CCCSC2)CSCC1
InChIInChI=1S/C12H18OS2/c1-3-11(9-14-5-1)7-13-8-12-4-2-6-15-10-12/h3-4H,1-2,5-10H2
InChIKeyQKPOBCXNGVQRRY-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.13
Rot. Bonds4

About 5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran

5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran (PubChem CID 117058943) has the molecular formula C12H18OS2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran
PubChem CID117058943
Molecular FormulaC12H18OS2
Molecular Weight242.41 g/mol
Exact Mass242.08
IUPAC Name5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran
SMILESC1=C(COCC2=CCCSC2)CSCC1
InChIInChI=1S/C12H18OS2/c1-3-11(9-14-5-1)7-13-8-12-4-2-6-15-10-12/h3-4H,1-2,5-10H2
InChIKeyQKPOBCXNGVQRRY-UHFFFAOYSA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane
CID 20582801
4-(2-Methoxyethylidene)thiane
CID 59255544
2,3-Diethyl-5-(propoxymethyl)-1,4-dithiine
CID 70471113
4,4-Dimethyl-2-(4-methylpent-2-en-2-yl)-1,3-oxathiane
CID 73688541
5-(1-ethylsulfanylethyl)-3,6-dihydro-2H-pyran
CID 130224435
2-[(E)-pent-2-en-2-yl]-1,3-oxathiolane
CID 101224669

Frequently Asked Questions

What is the IUPAC name of 5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran?
The IUPAC name of 5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran (CID 117058943) is 5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran is C1=C(COCC2=CCCSC2)CSCC1.
What is the InChIKey of 5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran?
The InChIKey is QKPOBCXNGVQRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS2/c1-3-11(9-14-5-1)7-13-8-12-4-2-6-15-10-12/h3-4H,1-2,5-10H2.
What are the key properties of 5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran?
5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran has a molecular weight of 242.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-dihydro-2H-thiopyran-5-ylmethoxymethyl)-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 117058943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).