2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one

C18H16O2S — CID 139989619

IUPAC2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one
SMILESC=C/C(C)=C(\O)C1C=CC2=C(Cc3ccccc3S2)C1=O
InChIInChI=1S/C18H16O2S/c1-3-11(2)17(19)13-8-9-16-14(18(13)20)10-12-6-4-5-7-15(12)21-16/h3-9,13,19H,1,10H2,2H3/b17-11-
InChIKeyBDPZRTQPOBSABK-BOPFTXTBSA-N
MW296.39 g/mol
LogP4.36
Rot. Bonds2

About 2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one

2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one (PubChem CID 139989619) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one.

Molecular Properties

Compound Name2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one
PubChem CID139989619
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one
SMILESC=C/C(C)=C(\O)C1C=CC2=C(Cc3ccccc3S2)C1=O
InChIInChI=1S/C18H16O2S/c1-3-11(2)17(19)13-8-9-16-14(18(13)20)10-12-6-4-5-7-15(12)21-16/h3-9,13,19H,1,10H2,2H3/b17-11-
InChIKeyBDPZRTQPOBSABK-BOPFTXTBSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one?
The IUPAC name of 2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one (CID 139989619) is 2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one.
What is the SMILES notation for 2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one?
The canonical SMILES for 2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one is C=C/C(C)=C(\O)C1C=CC2=C(Cc3ccccc3S2)C1=O.
What is the InChIKey of 2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one?
The InChIKey is BDPZRTQPOBSABK-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H16O2S/c1-3-11(2)17(19)13-8-9-16-14(18(13)20)10-12-6-4-5-7-15(12)21-16/h3-9,13,19H,1,10H2,2H3/b17-11-.
What are the key properties of 2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one?
2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one has a molecular weight of 296.39 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl]-2,9-dihydrothioxanthen-1-one is sourced from PubChem (CID 139989619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).