3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol

C15H22O2S — CID 79951679

IUPAC3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol
SMILESCOc1ccc(C)cc1CC1(O)CCCSC1C
InChIInChI=1S/C15H22O2S/c1-11-5-6-14(17-3)13(9-11)10-15(16)7-4-8-18-12(15)2/h5-6,9,12,16H,4,7-8,10H2,1-3H3
InChIKeyRXHXSMHZXAWUDH-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.19
Rot. Bonds3

About 3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol

3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol (PubChem CID 79951679) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol
PubChem CID79951679
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol
SMILESCOc1ccc(C)cc1CC1(O)CCCSC1C
InChIInChI=1S/C15H22O2S/c1-11-5-6-14(17-3)13(9-11)10-15(16)7-4-8-18-12(15)2/h5-6,9,12,16H,4,7-8,10H2,1-3H3
InChIKeyRXHXSMHZXAWUDH-UHFFFAOYSA-N
XLogP3.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methoxy-5-methylphenyl)methyl]cyclopentan-1-ol
CID 62161336
1-[(2-methoxy-5-methylphenyl)methyl]cycloheptan-1-amine
CID 55042036
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethylcyclohexan-1-ol
CID 64736144
1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylcyclopentan-1-ol
CID 65154299
4-tert-butyl-1-[(2-methoxy-5-methylphenyl)methyl]cyclohexan-1-ol
CID 63406908
2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 115385766
1-[(2-methoxy-5-methylphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80609485
1-[(2-methoxy-5-methylphenyl)methyl]-4,4-dimethylcycloheptan-1-amine
CID 65084029
1-[(2-methoxy-5-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 65376622
3-[2-(4-methoxyphenyl)ethyl]-2-methylthian-3-ol
CID 79951268
1-ethyl-4-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol
CID 62161513
3-[(2-methoxy-5-methylphenyl)methyl]-1-methylpyrrolidin-3-ol
CID 55140625

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol (CID 79951679) is 3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol is COc1ccc(C)cc1CC1(O)CCCSC1C.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol?
The InChIKey is RXHXSMHZXAWUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-11-5-6-14(17-3)13(9-11)10-15(16)7-4-8-18-12(15)2/h5-6,9,12,16H,4,7-8,10H2,1-3H3.
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol?
3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol has a molecular weight of 266.41 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol is sourced from PubChem (CID 79951679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).