(1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol

C12H17ClO2S — CID 104863661

IUPAC(1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol
SMILESCSCCCOc1ccc([C@@H](C)O)cc1Cl
InChIInChI=1S/C12H17ClO2S/c1-9(14)10-4-5-12(11(13)8-10)15-6-3-7-16-2/h4-5,8-9,14H,3,6-7H2,1-2H3/t9-/m1/s1
InChIKeyUVFDBPFSKYRTIJ-SECBINFHSA-N
MW260.79 g/mol
LogP3.53
Rot. Bonds6

About (1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol

(1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol (PubChem CID 104863661) has the molecular formula C12H17ClO2S and a molecular weight of 260.79 g/mol. Its IUPAC name is (1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol
PubChem CID104863661
Molecular FormulaC12H17ClO2S
Molecular Weight260.79 g/mol
Exact Mass260.06
IUPAC Name(1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol
SMILESCSCCCOc1ccc([C@@H](C)O)cc1Cl
InChIInChI=1S/C12H17ClO2S/c1-9(14)10-4-5-12(11(13)8-10)15-6-3-7-16-2/h4-5,8-9,14H,3,6-7H2,1-2H3/t9-/m1/s1
InChIKeyUVFDBPFSKYRTIJ-SECBINFHSA-N
XLogP3.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.53
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-(4-butoxy-3-chlorophenyl)ethanol
CID 91632940
1-(3-chloro-4-ethoxyphenyl)ethanol
CID 82076442
(1S)-1-[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanol
CID 103410329
(1S)-1-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]ethanol
CID 104863655
(1S)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanol
CID 106726351
(1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol
CID 104863612
5-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]pentan-1-ol
CID 113389772
(1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine
CID 104863322
(1R)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanol
CID 63374748
(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
CID 113436828
1-[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]ethanol
CID 102881647
(1R)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanol
CID 104893422

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol?
The IUPAC name of (1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol (CID 104863661) is (1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol is CSCCCOc1ccc([C@@H](C)O)cc1Cl.
What is the InChIKey of (1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol?
The InChIKey is UVFDBPFSKYRTIJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H17ClO2S/c1-9(14)10-4-5-12(11(13)8-10)15-6-3-7-16-2/h4-5,8-9,14H,3,6-7H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol?
(1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol has a molecular weight of 260.79 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-chloro-4-(3-methylsulfanylpropoxy)phenyl]ethanol is sourced from PubChem (CID 104863661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).