(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol

C19H22O3S2 — CID 10926553

IUPAC(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol
SMILESCOc1cc(OC)cc(C(O)C2(c3ccccc3)SCCCS2)c1
InChIInChI=1S/C19H22O3S2/c1-21-16-11-14(12-17(13-16)22-2)18(20)19(23-9-6-10-24-19)15-7-4-3-5-8-15/h3-5,7-8,11-13,18,20H,6,9-10H2,1-2H3
InChIKeySTOAMCILZWAXBB-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.46
Rot. Bonds5

About (3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol

(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol (PubChem CID 10926553) has the molecular formula C19H22O3S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol
PubChem CID10926553
Molecular FormulaC19H22O3S2
Molecular Weight362.52 g/mol
Exact Mass362.10
IUPAC Name(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol
SMILESCOc1cc(OC)cc(C(O)C2(c3ccccc3)SCCCS2)c1
InChIInChI=1S/C19H22O3S2/c1-21-16-11-14(12-17(13-16)22-2)18(20)19(23-9-6-10-24-19)15-7-4-3-5-8-15/h3-5,7-8,11-13,18,20H,6,9-10H2,1-2H3
InChIKeySTOAMCILZWAXBB-UHFFFAOYSA-N
XLogP4.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol?
The IUPAC name of (3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol (CID 10926553) is (3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol.
What is the SMILES notation for (3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol?
The canonical SMILES for (3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol is COc1cc(OC)cc(C(O)C2(c3ccccc3)SCCCS2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol?
The InChIKey is STOAMCILZWAXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S2/c1-21-16-11-14(12-17(13-16)22-2)18(20)19(23-9-6-10-24-19)15-7-4-3-5-8-15/h3-5,7-8,11-13,18,20H,6,9-10H2,1-2H3.
What are the key properties of (3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol?
(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol has a molecular weight of 362.52 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methanol is sourced from PubChem (CID 10926553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).