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

C12H18O2S — CID 63855634

IUPAC(1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol
SMILESCOCCCSc1ccccc1[C@H](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/t10-/m0/s1
InChIKeyYRSOQRXJFFRKDQ-JTQLQIEISA-N
MW226.34 g/mol
LogP2.87
Rot. Bonds6

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

(1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol (PubChem CID 63855634) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is (1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol
PubChem CID63855634
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name(1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol
SMILESCOCCCSc1ccccc1[C@H](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/t10-/m0/s1
InChIKeyYRSOQRXJFFRKDQ-JTQLQIEISA-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

1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63855457
(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 (1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol?
The IUPAC name of (1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol (CID 63855634) is (1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol is COCCCSc1ccccc1[C@H](C)O.
What is the InChIKey of (1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol?
The InChIKey is YRSOQRXJFFRKDQ-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of (1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol?
(1S)-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 (1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 63855634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).