1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol

C12H18O2S — CID 63855457

IUPAC1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol
SMILESCOCCCSc1ccccc1C(C)O
InChIInChI=1S/C12H18O2S/c1-10(13)11-6-3-4-7-12(11)15-9-5-8-14-2/h3-4,6-7,10,13H,5,8-9H2,1-2H3
InChIKeyYRSOQRXJFFRKDQ-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.87
Rot. Bonds6

About 1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol

1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol (PubChem CID 63855457) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol
PubChem CID63855457
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol
SMILESCOCCCSc1ccccc1C(C)O
InChIInChI=1S/C12H18O2S/c1-10(13)11-6-3-4-7-12(11)15-9-5-8-14-2/h3-4,6-7,10,13H,5,8-9H2,1-2H3
InChIKeyYRSOQRXJFFRKDQ-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
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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Related Compounds

(1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63855634
(1R)-1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63855818
1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63856190
1-[2-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine
CID 63855621
(1R)-1-(2-benzylsulfanylphenyl)ethanol
CID 63812589
1-[2-(2-methoxyphenyl)sulfanylphenyl]ethanol
CID 63835196
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
2-[2-(3-methoxypropoxy)ethylsulfanyl]phenol
CID 103182103
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
(1S)-1-(2-butylsulfanylphenyl)propan-1-ol
CID 103960769
5-fluoro-2-(3-methoxypropylsulfanyl)aniline
CID 60926666
1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone
CID 63856295

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol?
The IUPAC name of 1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol (CID 63855457) is 1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol.
What is the SMILES notation for 1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol?
The canonical SMILES for 1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol is COCCCSc1ccccc1C(C)O.
What is the InChIKey of 1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol?
The InChIKey is YRSOQRXJFFRKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-10(13)11-6-3-4-7-12(11)15-9-5-8-14-2/h3-4,6-7,10,13H,5,8-9H2,1-2H3.
What are the key properties of 1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol?
1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol has a molecular weight of 226.34 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 63855457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).