[4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol

C12H18O2S — CID 63855816

IUPAC[4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol
SMILESCOCCCSc1ccc(CO)cc1C
InChIInChI=1S/C12H18O2S/c1-10-8-11(9-13)4-5-12(10)15-7-3-6-14-2/h4-5,8,13H,3,6-7,9H2,1-2H3
InChIKeyBEZHATMSAIVVQA-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.62
Rot. Bonds6

About [4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol

[4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol (PubChem CID 63855816) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is [4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol.

Molecular Properties

Compound Name[4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol
PubChem CID63855816
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name[4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol
SMILESCOCCCSc1ccc(CO)cc1C
InChIInChI=1S/C12H18O2S/c1-10-8-11(9-13)4-5-12(10)15-7-3-6-14-2/h4-5,8,13H,3,6-7,9H2,1-2H3
InChIKeyBEZHATMSAIVVQA-UHFFFAOYSA-N
XLogP2.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol?
The IUPAC name of [4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol (CID 63855816) is [4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol.
What is the SMILES notation for [4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol?
The canonical SMILES for [4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol is COCCCSc1ccc(CO)cc1C.
What is the InChIKey of [4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol?
The InChIKey is BEZHATMSAIVVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-10-8-11(9-13)4-5-12(10)15-7-3-6-14-2/h4-5,8,13H,3,6-7,9H2,1-2H3.
What are the key properties of [4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol?
[4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol has a molecular weight of 226.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxypropylsulfanyl)-3-methylphenyl]methanol is sourced from PubChem (CID 63855816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).