5-(4-propoxyphenyl)thianthren-5-ium bromide

C21H19BrOS2 — CID 87311940

IUPAC5-(4-propoxyphenyl)thianthren-5-ium bromide
SMILESCCCOc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.[Br-]
InChIInChI=1S/C21H19OS2.BrH/c1-2-15-22-16-11-13-17(14-12-16)24-20-9-5-3-7-18(20)23-19-8-4-6-10-21(19)24;/h3-14H,2,15H2,1H3;1H/q+1;/p-1
InChIKeyCCOUFDIFTPUQRQ-UHFFFAOYSA-M
MW431.42 g/mol
LogP3.04
Rot. Bonds4

About 5-(4-propoxyphenyl)thianthren-5-ium bromide

5-(4-propoxyphenyl)thianthren-5-ium bromide (PubChem CID 87311940) has the molecular formula C21H19BrOS2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 5-(4-propoxyphenyl)thianthren-5-ium bromide.

Molecular Properties

Compound Name5-(4-propoxyphenyl)thianthren-5-ium bromide
PubChem CID87311940
Molecular FormulaC21H19BrOS2
Molecular Weight431.42 g/mol
Exact Mass430.01
IUPAC Name5-(4-propoxyphenyl)thianthren-5-ium bromide
SMILESCCCOc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.[Br-]
InChIInChI=1S/C21H19OS2.BrH/c1-2-15-22-16-11-13-17(14-12-16)24-20-9-5-3-7-18(20)23-19-8-4-6-10-21(19)24;/h3-14H,2,15H2,1H3;1H/q+1;/p-1
InChIKeyCCOUFDIFTPUQRQ-UHFFFAOYSA-M
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;propoxybenzene
CID 66667480
CID 161224902
CID 161224902
2-thianthren-5-ium-5-ylthianthrene
CID 21363359
magnesium;ethane;propoxybenzene;bromide
CID 175337245
ethoxybenzene;propoxybenzene
CID 67747691
1-phenylmethoxy-4-propoxybenzene
CID 10728874
propoxybenzene;sulfur dioxide
CID 174403655
1-[phenyl-(4-propoxyphenyl)methyl]-4-propoxybenzene
CID 91374788
CID 57452703
CID 57452703
[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;(4-thianthren-5-ium-5-ylphenyl) 2,2-dimethylbutanoate;(4-thianthren-5-ium-5-ylphenyl) 2-methylbutanoate
CID 159886243
bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate)
CID 139092197
2,3-dihydro-1-benzothiophen-2-yl-(4-propoxyphenyl)methanol
CID 105095159

Frequently Asked Questions

What is the IUPAC name of 5-(4-propoxyphenyl)thianthren-5-ium bromide?
The IUPAC name of 5-(4-propoxyphenyl)thianthren-5-ium bromide (CID 87311940) is 5-(4-propoxyphenyl)thianthren-5-ium bromide.
What is the SMILES notation for 5-(4-propoxyphenyl)thianthren-5-ium bromide?
The canonical SMILES for 5-(4-propoxyphenyl)thianthren-5-ium bromide is CCCOc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.[Br-].
What is the InChIKey of 5-(4-propoxyphenyl)thianthren-5-ium bromide?
The InChIKey is CCOUFDIFTPUQRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19OS2.BrH/c1-2-15-22-16-11-13-17(14-12-16)24-20-9-5-3-7-18(20)23-19-8-4-6-10-21(19)24;/h3-14H,2,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-(4-propoxyphenyl)thianthren-5-ium bromide?
5-(4-propoxyphenyl)thianthren-5-ium bromide has a molecular weight of 431.42 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propoxyphenyl)thianthren-5-ium bromide is sourced from PubChem (CID 87311940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).