3,4,4a,8a-tetrahydro-2H-thiochromene

C9H12S — CID 130240292

IUPAC3,4,4a,8a-tetrahydro-2H-thiochromene
SMILESC1=CC2CCCSC2C=C1
InChIInChI=1S/C9H12S/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,8-9H,3,5,7H2
InChIKeyTUGKNQKHHUEBGA-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.62
Rot. Bonds

About 3,4,4a,8a-tetrahydro-2H-thiochromene

3,4,4a,8a-tetrahydro-2H-thiochromene (PubChem CID 130240292) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 3,4,4a,8a-tetrahydro-2H-thiochromene.

Molecular Properties

Compound Name3,4,4a,8a-tetrahydro-2H-thiochromene
PubChem CID130240292
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name3,4,4a,8a-tetrahydro-2H-thiochromene
SMILESC1=CC2CCCSC2C=C1
InChIInChI=1S/C9H12S/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,8-9H,3,5,7H2
InChIKeyTUGKNQKHHUEBGA-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Thiabicyclo[2.2.2]oct-5-ene
CID 123364080
Tetrahydrothiochromene
CID 20043767
Tetrahydro 4h cyclohepta [b]thiophene
CID 68935449
2-Thiabicyclo[4.4.0]decene
CID 91103360
Isobutyldithiopyrylmethan
CID 129890356
2-Cyclohex-3-en-1-yl-1,3-dithiane
CID 13087920
10-Thiatricyclo[5.4.0.02,8]undeca-3,5-diene
CID 14141774
2-Thiabicyclo[2.2.2]octene
CID 129721416
Dithiopyrylpropylmethan
CID 129890424
(1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene
CID 135044578
(1R,9R)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene
CID 178269961
(4aR,8aS)-3,4,4a,5,6,8a-hexahydro-2H-thiochromene
CID 101997720

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,8a-tetrahydro-2H-thiochromene?
The IUPAC name of 3,4,4a,8a-tetrahydro-2H-thiochromene (CID 130240292) is 3,4,4a,8a-tetrahydro-2H-thiochromene.
What is the SMILES notation for 3,4,4a,8a-tetrahydro-2H-thiochromene?
The canonical SMILES for 3,4,4a,8a-tetrahydro-2H-thiochromene is C1=CC2CCCSC2C=C1.
What is the InChIKey of 3,4,4a,8a-tetrahydro-2H-thiochromene?
The InChIKey is TUGKNQKHHUEBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,8-9H,3,5,7H2.
What are the key properties of 3,4,4a,8a-tetrahydro-2H-thiochromene?
3,4,4a,8a-tetrahydro-2H-thiochromene has a molecular weight of 152.26 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,8a-tetrahydro-2H-thiochromene is sourced from PubChem (CID 130240292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).