2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene

C13H22S — CID 597625

IUPAC2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
SMILESC1CCC2SC3CCCCC3CC2C1
InChIInChI=1S/C13H22S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h10-13H,1-9H2
InChIKeyFNXIDRVQDNBNQD-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.24
Rot. Bonds

About 2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene

2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene (PubChem CID 597625) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
PubChem CID597625
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
SMILESC1CCC2SC3CCCCC3CC2C1
InChIInChI=1S/C13H22S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h10-13H,1-9H2
InChIKeyFNXIDRVQDNBNQD-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene?
The IUPAC name of 2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene (CID 597625) is 2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene.
What is the SMILES notation for 2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene?
The canonical SMILES for 2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene is C1CCC2SC3CCCCC3CC2C1.
What is the InChIKey of 2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene?
The InChIKey is FNXIDRVQDNBNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h10-13H,1-9H2.
What are the key properties of 2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene?
2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene has a molecular weight of 210.39 g/mol, XLogP of 4.24, 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,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene is sourced from PubChem (CID 597625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).