(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol

C12H18O2S — CID 103960848

IUPAC(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol
SMILESCC[C@@H](O)c1ccccc1SCCCO
InChIInChI=1S/C12H18O2S/c1-2-11(14)10-6-3-4-7-12(10)15-9-5-8-13/h3-4,6-7,11,13-14H,2,5,8-9H2,1H3/t11-/m1/s1
InChIKeyFMNVMRQZTPHJCZ-LLVKDONJSA-N
MW226.34 g/mol
LogP2.60
Rot. Bonds6

About (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol

(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol (PubChem CID 103960848) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol
PubChem CID103960848
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol
SMILESCC[C@@H](O)c1ccccc1SCCCO
InChIInChI=1S/C12H18O2S/c1-2-11(14)10-6-3-4-7-12(10)15-9-5-8-13/h3-4,6-7,11,13-14H,2,5,8-9H2,1H3/t11-/m1/s1
InChIKeyFMNVMRQZTPHJCZ-LLVKDONJSA-N
XLogP2.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
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-butylsulfanylphenyl)propan-1-ol
CID 103960769
3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol
CID 112678713
(1R)-1-[2-[2-(diethylamino)ethylsulfanyl]phenyl]propan-1-ol
CID 113359142
3-[2-[(1R)-1-hydroxypropyl]phenyl]sulfanylpropane-1,2-diol
CID 103960852
3-[2-[1-(propylamino)propyl]phenyl]sulfanylpropan-1-ol
CID 112678712
(1S)-1-(2-phenylsulfanylphenyl)propan-1-ol
CID 103960694
(1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol
CID 103960688
1-[2-(furan-2-ylmethylsulfanyl)phenyl]propan-1-ol
CID 112680064
3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol
CID 66115181
2-[2-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-N-propan-2-ylacetamide
CID 114234847
5-[2-[(1R)-1-hydroxypropyl]phenoxy]pentan-1-ol
CID 78931048
(1R)-1-[2-(4-tert-butylphenyl)sulfanylphenyl]propan-1-ol
CID 103960748

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol?
The IUPAC name of (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol (CID 103960848) is (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol.
What is the SMILES notation for (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol?
The canonical SMILES for (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol is CC[C@@H](O)c1ccccc1SCCCO.
What is the InChIKey of (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol?
The InChIKey is FMNVMRQZTPHJCZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18O2S/c1-2-11(14)10-6-3-4-7-12(10)15-9-5-8-13/h3-4,6-7,11,13-14H,2,5,8-9H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol?
(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol has a molecular weight of 226.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol is sourced from PubChem (CID 103960848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).