1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide

C17H17ClO2S — CID 67095502

IUPAC1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide
SMILESCCCOc1c(C)cc(Cl)c2c1S(=O)c1ccccc1C2
InChIInChI=1S/C17H17ClO2S/c1-3-8-20-16-11(2)9-14(18)13-10-12-6-4-5-7-15(12)21(19)17(13)16/h4-7,9H,3,8,10H2,1-2H3
InChIKeyRSCHGXLBLGGUMS-UHFFFAOYSA-N
MW320.84 g/mol
LogP4.51
Rot. Bonds3

About 1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide

1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide (PubChem CID 67095502) has the molecular formula C17H17ClO2S and a molecular weight of 320.84 g/mol. Its IUPAC name is 1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide.

Molecular Properties

Compound Name1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide
PubChem CID67095502
Molecular FormulaC17H17ClO2S
Molecular Weight320.84 g/mol
Exact Mass320.06
IUPAC Name1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide
SMILESCCCOc1c(C)cc(Cl)c2c1S(=O)c1ccccc1C2
InChIInChI=1S/C17H17ClO2S/c1-3-8-20-16-11(2)9-14(18)13-10-12-6-4-5-7-15(12)21(19)17(13)16/h4-7,9H,3,8,10H2,1-2H3
InChIKeyRSCHGXLBLGGUMS-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide?
The IUPAC name of 1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide (CID 67095502) is 1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide.
What is the SMILES notation for 1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide?
The canonical SMILES for 1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide is CCCOc1c(C)cc(Cl)c2c1S(=O)c1ccccc1C2.
What is the InChIKey of 1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide?
The InChIKey is RSCHGXLBLGGUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2S/c1-3-8-20-16-11(2)9-14(18)13-10-12-6-4-5-7-15(12)21(19)17(13)16/h4-7,9H,3,8,10H2,1-2H3.
What are the key properties of 1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide?
1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide has a molecular weight of 320.84 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-4-propoxy-9H-thioxanthene 10-oxide is sourced from PubChem (CID 67095502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).