2,3,4,4a,5,6-hexahydrothiochromene

C9H12S — CID 163965867

IUPAC2,3,4,4a,5,6-hexahydrothiochromene
SMILESC1=CCCC2CCCSC=12
InChIInChI=1S/C9H12S/c1-2-6-9-8(4-1)5-3-7-10-9/h2,8H,1,3-5,7H2
InChIKeySLSAORYKKKILCK-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.96
Rot. Bonds

About 2,3,4,4a,5,6-hexahydrothiochromene

2,3,4,4a,5,6-hexahydrothiochromene (PubChem CID 163965867) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 2,3,4,4a,5,6-hexahydrothiochromene.

Molecular Properties

Compound Name2,3,4,4a,5,6-hexahydrothiochromene
PubChem CID163965867
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name2,3,4,4a,5,6-hexahydrothiochromene
SMILESC1=CCCC2CCCSC=12
InChIInChI=1S/C9H12S/c1-2-6-9-8(4-1)5-3-7-10-9/h2,8H,1,3-5,7H2
InChIKeySLSAORYKKKILCK-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Thiabicyclo[4.4.0]decene
CID 91103360
2-(Cyclohexylmethylene)-1,3-dithiane
CID 13382290
(4aR,8aS)-3,4,4a,5,6,8a-hexahydro-2H-thiochromene
CID 101997720
3-Prop-2-enylthiane
CID 130067813
2-(thian-3-yl)-3,4-dihydro-2H-thiopyran
CID 20475573
4-Ethyl-2-prop-2-enylthiane
CID 54118197
3,4,4a,5,6,7-hexahydro-1H-isothiochromene
CID 69733824
4-Propa-1,2-dienylthiane
CID 145483614
(2R,3S)-3-buta-1,2,3-trienyl-2-butylthiane
CID 173833150
3-Pent-4-enylthiane
CID 130067816
(3S)-3-pent-4-enylthiane
CID 131230052
(3R)-3-pent-4-enylthiane
CID 131230053

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6-hexahydrothiochromene?
The IUPAC name of 2,3,4,4a,5,6-hexahydrothiochromene (CID 163965867) is 2,3,4,4a,5,6-hexahydrothiochromene.
What is the SMILES notation for 2,3,4,4a,5,6-hexahydrothiochromene?
The canonical SMILES for 2,3,4,4a,5,6-hexahydrothiochromene is C1=CCCC2CCCSC=12.
What is the InChIKey of 2,3,4,4a,5,6-hexahydrothiochromene?
The InChIKey is SLSAORYKKKILCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-2-6-9-8(4-1)5-3-7-10-9/h2,8H,1,3-5,7H2.
What are the key properties of 2,3,4,4a,5,6-hexahydrothiochromene?
2,3,4,4a,5,6-hexahydrothiochromene has a molecular weight of 152.26 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6-hexahydrothiochromene is sourced from PubChem (CID 163965867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).