4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine

C16H21NO3S — CID 141290680

IUPAC4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine
SMILESCOC1=CC[C@@H](S(=O)Cc2ncc(C)c(OC)c2C)C=C1
InChIInChI=1S/C16H21NO3S/c1-11-9-17-15(12(2)16(11)20-4)10-21(18)14-7-5-13(19-3)6-8-14/h5-7,9,14H,8,10H2,1-4H3/t14-,21?/m0/s1
InChIKeyFMSGOKDLYFHNDX-YXWRBFHGSA-N
MW307.42 g/mol
LogP2.81
Rot. Bonds5

About 4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine

4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine (PubChem CID 141290680) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine.

Molecular Properties

Compound Name4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine
PubChem CID141290680
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine
SMILESCOC1=CC[C@@H](S(=O)Cc2ncc(C)c(OC)c2C)C=C1
InChIInChI=1S/C16H21NO3S/c1-11-9-17-15(12(2)16(11)20-4)10-21(18)14-7-5-13(19-3)6-8-14/h5-7,9,14H,8,10H2,1-4H3/t14-,21?/m0/s1
InChIKeyFMSGOKDLYFHNDX-YXWRBFHGSA-N
XLogP2.81
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine?
The IUPAC name of 4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine (CID 141290680) is 4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine.
What is the SMILES notation for 4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine?
The canonical SMILES for 4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine is COC1=CC[C@@H](S(=O)Cc2ncc(C)c(OC)c2C)C=C1.
What is the InChIKey of 4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine?
The InChIKey is FMSGOKDLYFHNDX-YXWRBFHGSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11-9-17-15(12(2)16(11)20-4)10-21(18)14-7-5-13(19-3)6-8-14/h5-7,9,14H,8,10H2,1-4H3/t14-,21?/m0/s1.
What are the key properties of 4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine?
4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine has a molecular weight of 307.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,5-dimethylpyridine is sourced from PubChem (CID 141290680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).