(4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

C14H20OS2 — CID 134878159

IUPAC(4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESO=C1C=C2CCCC[C@@]2(C2SCCCS2)CC1
InChIInChI=1S/C14H20OS2/c15-12-5-7-14(13-16-8-3-9-17-13)6-2-1-4-11(14)10-12/h10,13H,1-9H2/t14-/m1/s1
InChIKeySUPUVYYOABHJKM-CQSZACIVSA-N
MW268.45 g/mol
LogP4.03
Rot. Bonds1

About (4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 134878159) has the molecular formula C14H20OS2 and a molecular weight of 268.45 g/mol. Its IUPAC name is (4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID134878159
Molecular FormulaC14H20OS2
Molecular Weight268.45 g/mol
Exact Mass268.10
IUPAC Name(4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESO=C1C=C2CCCC[C@@]2(C2SCCCS2)CC1
InChIInChI=1S/C14H20OS2/c15-12-5-7-14(13-16-8-3-9-17-13)6-2-1-4-11(14)10-12/h10,13H,1-9H2/t14-/m1/s1
InChIKeySUPUVYYOABHJKM-CQSZACIVSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 134878159) is (4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is O=C1C=C2CCCC[C@@]2(C2SCCCS2)CC1.
What is the InChIKey of (4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is SUPUVYYOABHJKM-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20OS2/c15-12-5-7-14(13-16-8-3-9-17-13)6-2-1-4-11(14)10-12/h10,13H,1-9H2/t14-/m1/s1.
What are the key properties of (4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 268.45 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4a-(1,3-dithian-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 134878159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).