1,9-dipropylphenoxathiine 10,10-dioxide

C18H20O3S — CID 10710528

IUPAC1,9-dipropylphenoxathiine 10,10-dioxide
SMILESCCCc1cccc2c1S(=O)(=O)c1c(CCC)cccc1O2
InChIInChI=1S/C18H20O3S/c1-3-7-13-9-5-11-15-17(13)22(19,20)18-14(8-4-2)10-6-12-16(18)21-15/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyKZJCSAMFSSCAOU-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.53
Rot. Bonds4

About 1,9-dipropylphenoxathiine 10,10-dioxide

1,9-dipropylphenoxathiine 10,10-dioxide (PubChem CID 10710528) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 1,9-dipropylphenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name1,9-dipropylphenoxathiine 10,10-dioxide
PubChem CID10710528
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name1,9-dipropylphenoxathiine 10,10-dioxide
SMILESCCCc1cccc2c1S(=O)(=O)c1c(CCC)cccc1O2
InChIInChI=1S/C18H20O3S/c1-3-7-13-9-5-11-15-17(13)22(19,20)18-14(8-4-2)10-6-12-16(18)21-15/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyKZJCSAMFSSCAOU-UHFFFAOYSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,9-dipropylphenoxathiine 10,10-dioxide?
The IUPAC name of 1,9-dipropylphenoxathiine 10,10-dioxide (CID 10710528) is 1,9-dipropylphenoxathiine 10,10-dioxide.
What is the SMILES notation for 1,9-dipropylphenoxathiine 10,10-dioxide?
The canonical SMILES for 1,9-dipropylphenoxathiine 10,10-dioxide is CCCc1cccc2c1S(=O)(=O)c1c(CCC)cccc1O2.
What is the InChIKey of 1,9-dipropylphenoxathiine 10,10-dioxide?
The InChIKey is KZJCSAMFSSCAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-3-7-13-9-5-11-15-17(13)22(19,20)18-14(8-4-2)10-6-12-16(18)21-15/h5-6,9-12H,3-4,7-8H2,1-2H3.
What are the key properties of 1,9-dipropylphenoxathiine 10,10-dioxide?
1,9-dipropylphenoxathiine 10,10-dioxide has a molecular weight of 316.42 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dipropylphenoxathiine 10,10-dioxide is sourced from PubChem (CID 10710528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).