2-propyl-9H-thioxanthene-9-carbaldehyde

C17H16OS — CID 175323536

IUPAC2-propyl-9H-thioxanthene-9-carbaldehyde
SMILESCCCc1ccc2c(c1)C(C=O)c1ccccc1S2
InChIInChI=1S/C17H16OS/c1-2-5-12-8-9-17-14(10-12)15(11-18)13-6-3-4-7-16(13)19-17/h3-4,6-11,15H,2,5H2,1H3
InChIKeyXFFVIPANOVIQMS-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.43
Rot. Bonds3

About 2-propyl-9H-thioxanthene-9-carbaldehyde

2-propyl-9H-thioxanthene-9-carbaldehyde (PubChem CID 175323536) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-propyl-9H-thioxanthene-9-carbaldehyde.

Molecular Properties

Compound Name2-propyl-9H-thioxanthene-9-carbaldehyde
PubChem CID175323536
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name2-propyl-9H-thioxanthene-9-carbaldehyde
SMILESCCCc1ccc2c(c1)C(C=O)c1ccccc1S2
InChIInChI=1S/C17H16OS/c1-2-5-12-8-9-17-14(10-12)15(11-18)13-6-3-4-7-16(13)19-17/h3-4,6-11,15H,2,5H2,1H3
InChIKeyXFFVIPANOVIQMS-UHFFFAOYSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

9H-thioxanthene-9-carbaldehyde
CID 19958681
2,7-dibutyl-9-ethyl-9H-thioxanthene
CID 126711043
1-chloro-3-propylbenzene;formyl chloride
CID 174310499
2,4-diethyl-9H-xanthene-9-carbaldehyde
CID 174679590
2-(4-propoxybutyl)thianthrene
CID 123271668
10-[(1-methylpiperidin-3-yl)methyl]-2-propylphenothiazine
CID 86303258
N-propyl-3-(9H-thioxanthen-9-yl)propan-1-amine
CID 24847012
2-(10-methylphenothiazin-2-yl)acetaldehyde
CID 87418442
2-propylanthracene-9,10-dione
CID 22643716
methyl 2-(9H-thioxanthen-9-yl)acetate
CID 102591196
4-(4-propylphenyl)cyclohexane-1-carbaldehyde
CID 86668457
1,2-diethyl-4-propylbenzene
CID 54363919

Frequently Asked Questions

What is the IUPAC name of 2-propyl-9H-thioxanthene-9-carbaldehyde?
The IUPAC name of 2-propyl-9H-thioxanthene-9-carbaldehyde (CID 175323536) is 2-propyl-9H-thioxanthene-9-carbaldehyde.
What is the SMILES notation for 2-propyl-9H-thioxanthene-9-carbaldehyde?
The canonical SMILES for 2-propyl-9H-thioxanthene-9-carbaldehyde is CCCc1ccc2c(c1)C(C=O)c1ccccc1S2.
What is the InChIKey of 2-propyl-9H-thioxanthene-9-carbaldehyde?
The InChIKey is XFFVIPANOVIQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS/c1-2-5-12-8-9-17-14(10-12)15(11-18)13-6-3-4-7-16(13)19-17/h3-4,6-11,15H,2,5H2,1H3.
What are the key properties of 2-propyl-9H-thioxanthene-9-carbaldehyde?
2-propyl-9H-thioxanthene-9-carbaldehyde has a molecular weight of 268.38 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-9H-thioxanthene-9-carbaldehyde is sourced from PubChem (CID 175323536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).