3,4-dihydro-2H-thiochromene

C18H20S2 — CID 66971118

IUPAC3,4-dihydro-2H-thiochromene
SMILESc1ccc2c(c1)CCCS2.c1ccc2c(c1)CCCS2
InChIInChI=1S/2C9H10S/c2*1-2-6-9-8(4-1)5-3-7-10-9/h2*1-2,4,6H,3,5,7H2
InChIKeyADKAVNGHDUEJKT-UHFFFAOYSA-N
MW300.49 g/mol
LogP5.45
Rot. Bonds

About 3,4-dihydro-2H-thiochromene

3,4-dihydro-2H-thiochromene (PubChem CID 66971118) has the molecular formula C18H20S2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name3,4-dihydro-2H-thiochromene
PubChem CID66971118
Molecular FormulaC18H20S2
Molecular Weight300.49 g/mol
Exact Mass300.10
IUPAC Name3,4-dihydro-2H-thiochromene
SMILESc1ccc2c(c1)CCCS2.c1ccc2c(c1)CCCS2
InChIInChI=1S/2C9H10S/c2*1-2-6-9-8(4-1)5-3-7-10-9/h2*1-2,4,6H,3,5,7H2
InChIKeyADKAVNGHDUEJKT-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-thiochromene?
The IUPAC name of 3,4-dihydro-2H-thiochromene (CID 66971118) is 3,4-dihydro-2H-thiochromene.
What is the SMILES notation for 3,4-dihydro-2H-thiochromene?
The canonical SMILES for 3,4-dihydro-2H-thiochromene is c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCCS2.
What is the InChIKey of 3,4-dihydro-2H-thiochromene?
The InChIKey is ADKAVNGHDUEJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10S/c2*1-2-6-9-8(4-1)5-3-7-10-9/h2*1-2,4,6H,3,5,7H2.
What are the key properties of 3,4-dihydro-2H-thiochromene?
3,4-dihydro-2H-thiochromene has a molecular weight of 300.49 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 66971118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).