CID 172526149

C20H18O6S3+ — CID 172526149

IUPAC—
SMILESCC1=[S+]C(c2sc(-c3sc(C)c4c3OCCO4)c3c2OCCO3)=C2OCCO[C]12
InChIInChI=1S/C20H18O6S3/c1-9-11-13(23-5-3-21-11)17(27-9)19-15-16(26-8-7-25-15)20(29-19)18-14-12(10(2)28-18)22-4-6-24-14/h3-8H2,1-2H3/q+1
InChIKeyJKTDZWOCJIOSBZ-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.86
Rot. Bonds2

About CID 172526149

CID 172526149 (PubChem CID 172526149) has the molecular formula C20H18O6S3+ and a molecular weight of 450.56 g/mol.

Molecular Properties

Compound NameCID 172526149
PubChem CID172526149
Molecular FormulaC20H18O6S3+
Molecular Weight450.56 g/mol
Exact Mass450.03
IUPAC Name—
SMILESCC1=[S+]C(c2sc(-c3sc(C)c4c3OCCO4)c3c2OCCO3)=C2OCCO[C]12
InChIInChI=1S/C20H18O6S3/c1-9-11-13(23-5-3-21-11)17(27-9)19-15-16(26-8-7-25-15)20(29-19)18-14-12(10(2)28-18)22-4-6-24-14/h3-8H2,1-2H3/q+1
InChIKeyJKTDZWOCJIOSBZ-UHFFFAOYSA-N
XLogP3.86
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-[5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3,6-dihydro-2H-cyclopenta[b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 21348431
5-tert-butyl-7-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 134312892
CID 89189760
CID 89189760
5,7-bis(4-methylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 102336686
[7-[5-(2,3-dimethyl-5-trimethylsilylthieno[3,4-b]pyrazin-7-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dimethylthieno[3,4-b]pyrazin-5-yl]-trimethylsilane
CID 102234654
4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline
CID 118066965
3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 171579208
9,9-dimethyl-2-N,2-N,7-N,7-N-tetrakis[4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]fluorene-2,7-diamine
CID 90057824
4,6-dimethyl-2,3-dihydrothieno[3,4-b]furan
CID 118028776
5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 70808035
2,3-dihydrothieno[3,4-b][1,4]dioxine;5-(2,6-dimethylthieno[2,3-c]thiophen-4-yl)-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;thieno[2,3-c]thiophene
CID 161152821
4-(5-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,5-dimethyl-1,3-thiazol-2-amine
CID 84715905

Frequently Asked Questions

What is the IUPAC name of CID 172526149?
The IUPAC name of CID 172526149 (CID 172526149) is not available.
What is the SMILES notation for CID 172526149?
The canonical SMILES for CID 172526149 is CC1=[S+]C(c2sc(-c3sc(C)c4c3OCCO4)c3c2OCCO3)=C2OCCO[C]12.
What is the InChIKey of CID 172526149?
The InChIKey is JKTDZWOCJIOSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6S3/c1-9-11-13(23-5-3-21-11)17(27-9)19-15-16(26-8-7-25-15)20(29-19)18-14-12(10(2)28-18)22-4-6-24-14/h3-8H2,1-2H3/q+1.
What are the key properties of CID 172526149?
CID 172526149 has a molecular weight of 450.56 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172526149 is sourced from PubChem (CID 172526149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).