[4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol

C12H18O3S2 — CID 113372007

IUPAC[4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol
SMILESCCS(=O)(=O)CCCSc1ccc(CO)cc1
InChIInChI=1S/C12H18O3S2/c1-2-17(14,15)9-3-8-16-12-6-4-11(10-13)5-7-12/h4-7,13H,2-3,8-10H2,1H3
InChIKeyKIQXGPCZXTVMAB-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.10
Rot. Bonds7

About [4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol

[4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol (PubChem CID 113372007) has the molecular formula C12H18O3S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is [4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name[4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol
PubChem CID113372007
Molecular FormulaC12H18O3S2
Molecular Weight274.41 g/mol
Exact Mass274.07
IUPAC Name[4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol
SMILESCCS(=O)(=O)CCCSc1ccc(CO)cc1
InChIInChI=1S/C12H18O3S2/c1-2-17(14,15)9-3-8-16-12-6-4-11(10-13)5-7-12/h4-7,13H,2-3,8-10H2,1H3
InChIKeyKIQXGPCZXTVMAB-UHFFFAOYSA-N
XLogP2.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylsulfonylpropylsulfanyl)phenyl]methanol?
The IUPAC name of [4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol (CID 113372007) is [4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol.
What is the SMILES notation for [4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol?
The canonical SMILES for [4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol is CCS(=O)(=O)CCCSc1ccc(CO)cc1.
What is the InChIKey of [4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol?
The InChIKey is KIQXGPCZXTVMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S2/c1-2-17(14,15)9-3-8-16-12-6-4-11(10-13)5-7-12/h4-7,13H,2-3,8-10H2,1H3.
What are the key properties of [4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol?
[4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol has a molecular weight of 274.41 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethylsulfonylpropylsulfanyl)phenyl]methanol is sourced from PubChem (CID 113372007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).