2,2-dimethyl-3,4-dihydrothiopyran

C7H12S — CID 123585095

IUPAC2,2-dimethyl-3,4-dihydrothiopyran
SMILESCC1(C)CCC=CS1
InChIInChI=1S/C7H12S/c1-7(2)5-3-4-6-8-7/h4,6H,3,5H2,1-2H3
InChIKeyNONBRZDNMOVDOU-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.81
Rot. Bonds

About 2,2-dimethyl-3,4-dihydrothiopyran

2,2-dimethyl-3,4-dihydrothiopyran (PubChem CID 123585095) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 2,2-dimethyl-3,4-dihydrothiopyran.

Molecular Properties

Compound Name2,2-dimethyl-3,4-dihydrothiopyran
PubChem CID123585095
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name2,2-dimethyl-3,4-dihydrothiopyran
SMILESCC1(C)CCC=CS1
InChIInChI=1S/C7H12S/c1-7(2)5-3-4-6-8-7/h4,6H,3,5H2,1-2H3
InChIKeyNONBRZDNMOVDOU-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3,4-dihydrothiopyran?
The IUPAC name of 2,2-dimethyl-3,4-dihydrothiopyran (CID 123585095) is 2,2-dimethyl-3,4-dihydrothiopyran.
What is the SMILES notation for 2,2-dimethyl-3,4-dihydrothiopyran?
The canonical SMILES for 2,2-dimethyl-3,4-dihydrothiopyran is CC1(C)CCC=CS1.
What is the InChIKey of 2,2-dimethyl-3,4-dihydrothiopyran?
The InChIKey is NONBRZDNMOVDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-7(2)5-3-4-6-8-7/h4,6H,3,5H2,1-2H3.
What are the key properties of 2,2-dimethyl-3,4-dihydrothiopyran?
2,2-dimethyl-3,4-dihydrothiopyran has a molecular weight of 128.24 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,4-dihydrothiopyran is sourced from PubChem (CID 123585095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).