(1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol

C17H20O4S — CID 101253463

IUPAC(1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol
SMILESCOc1ccc(OC)c(S(=O)c2ccc(C)cc2)c1[C@H](C)O
InChIInChI=1S/C17H20O4S/c1-11-5-7-13(8-6-11)22(19)17-15(21-4)10-9-14(20-3)16(17)12(2)18/h5-10,12,18H,1-4H3/t12-,22?/m0/s1
InChIKeyJJHRSFNYQMLFSM-BJDAYTSDSA-N
MW320.41 g/mol
LogP3.23
Rot. Bonds5

About (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol

(1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol (PubChem CID 101253463) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol
PubChem CID101253463
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name(1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol
SMILESCOc1ccc(OC)c(S(=O)c2ccc(C)cc2)c1[C@H](C)O
InChIInChI=1S/C17H20O4S/c1-11-5-7-13(8-6-11)22(19)17-15(21-4)10-9-14(20-3)16(17)12(2)18/h5-10,12,18H,1-4H3/t12-,22?/m0/s1
InChIKeyJJHRSFNYQMLFSM-BJDAYTSDSA-N
XLogP3.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol?
The IUPAC name of (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol (CID 101253463) is (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol.
What is the SMILES notation for (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol?
The canonical SMILES for (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol is COc1ccc(OC)c(S(=O)c2ccc(C)cc2)c1[C@H](C)O.
What is the InChIKey of (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol?
The InChIKey is JJHRSFNYQMLFSM-BJDAYTSDSA-N. The full InChI is InChI=1S/C17H20O4S/c1-11-5-7-13(8-6-11)22(19)17-15(21-4)10-9-14(20-3)16(17)12(2)18/h5-10,12,18H,1-4H3/t12-,22?/m0/s1.
What are the key properties of (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol?
(1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol has a molecular weight of 320.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]ethanol is sourced from PubChem (CID 101253463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).