2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene

C14H22S — CID 140974651

IUPAC2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene
SMILESCC1=CCC2C(=C1)SC(C)(C)CC2(C)C
InChIInChI=1S/C14H22S/c1-10-6-7-11-12(8-10)15-14(4,5)9-13(11,2)3/h6,8,11H,7,9H2,1-5H3
InChIKeyKSPIUIBCKVOKJT-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.78
Rot. Bonds

About 2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene

2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene (PubChem CID 140974651) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene.

Molecular Properties

Compound Name2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene
PubChem CID140974651
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene
SMILESCC1=CCC2C(=C1)SC(C)(C)CC2(C)C
InChIInChI=1S/C14H22S/c1-10-6-7-11-12(8-10)15-14(4,5)9-13(11,2)3/h6,8,11H,7,9H2,1-5H3
InChIKeyKSPIUIBCKVOKJT-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene?
The IUPAC name of 2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene (CID 140974651) is 2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene.
What is the SMILES notation for 2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene?
The canonical SMILES for 2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene is CC1=CCC2C(=C1)SC(C)(C)CC2(C)C.
What is the InChIKey of 2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene?
The InChIKey is KSPIUIBCKVOKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-10-6-7-11-12(8-10)15-14(4,5)9-13(11,2)3/h6,8,11H,7,9H2,1-5H3.
What are the key properties of 2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene?
2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene has a molecular weight of 222.40 g/mol, XLogP of 4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,7-pentamethyl-4a,5-dihydro-3H-thiochromene is sourced from PubChem (CID 140974651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).