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

C18H22O4S — CID 101253464

IUPAC(1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]propan-1-ol
SMILESCC[C@H](O)c1c(OC)ccc(OC)c1S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O4S/c1-5-14(19)17-15(21-3)10-11-16(22-4)18(17)23(20)13-8-6-12(2)7-9-13/h6-11,14,19H,5H2,1-4H3/t14-,23?/m0/s1
InChIKeyDORIQAAFQBGEIF-JRQMZCAUSA-N
MW334.44 g/mol
LogP3.62
Rot. Bonds6

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

(1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]propan-1-ol (PubChem CID 101253464) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]propan-1-ol
PubChem CID101253464
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name(1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]propan-1-ol
SMILESCC[C@H](O)c1c(OC)ccc(OC)c1S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O4S/c1-5-14(19)17-15(21-3)10-11-16(22-4)18(17)23(20)13-8-6-12(2)7-9-13/h6-11,14,19H,5H2,1-4H3/t14-,23?/m0/s1
InChIKeyDORIQAAFQBGEIF-JRQMZCAUSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.62
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]propan-1-ol?
The IUPAC name of (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]propan-1-ol (CID 101253464) is (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]propan-1-ol.
What is the SMILES notation for (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]propan-1-ol?
The canonical SMILES for (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]propan-1-ol is CC[C@H](O)c1c(OC)ccc(OC)c1S(=O)c1ccc(C)cc1.
What is the InChIKey of (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]propan-1-ol?
The InChIKey is DORIQAAFQBGEIF-JRQMZCAUSA-N. The full InChI is InChI=1S/C18H22O4S/c1-5-14(19)17-15(21-3)10-11-16(22-4)18(17)23(20)13-8-6-12(2)7-9-13/h6-11,14,19H,5H2,1-4H3/t14-,23?/m0/s1.
What are the key properties of (1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]propan-1-ol?
(1S)-1-[3,6-dimethoxy-2-(4-methylphenyl)sulfinylphenyl]propan-1-ol has a molecular weight of 334.44 g/mol, XLogP of 3.62, 6 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]propan-1-ol is sourced from PubChem (CID 101253464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).