1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one

C14H20OS2 — CID 114968789

IUPAC1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C14H20OS2/c1-3-4-10(2)7-12(15)14-8-11-9-16-6-5-13(11)17-14/h8,10H,3-7,9H2,1-2H3
InChIKeyZDMMGMPAPDZUSG-UHFFFAOYSA-N
MW268.45 g/mol
LogP4.55
Rot. Bonds5

About 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one

1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one (PubChem CID 114968789) has the molecular formula C14H20OS2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one
PubChem CID114968789
Molecular FormulaC14H20OS2
Molecular Weight268.45 g/mol
Exact Mass268.10
IUPAC Name1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C14H20OS2/c1-3-4-10(2)7-12(15)14-8-11-9-16-6-5-13(11)17-14/h8,10H,3-7,9H2,1-2H3
InChIKeyZDMMGMPAPDZUSG-UHFFFAOYSA-N
XLogP4.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one?
The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one (CID 114968789) is 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one.
What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one?
The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one is CCCC(C)CC(=O)c1cc2c(s1)CCSC2.
What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one?
The InChIKey is ZDMMGMPAPDZUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS2/c1-3-4-10(2)7-12(15)14-8-11-9-16-6-5-13(11)17-14/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one?
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one has a molecular weight of 268.45 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-methylhexan-1-one is sourced from PubChem (CID 114968789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).