3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol

C12H18O2S — CID 66136878

IUPAC3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol
SMILESCC(CCO)Sc1ccc(C(C)O)cc1
InChIInChI=1S/C12H18O2S/c1-9(7-8-13)15-12-5-3-11(4-6-12)10(2)14/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyPURICBCZEATCBQ-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.60
Rot. Bonds5

About 3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol

3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol (PubChem CID 66136878) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol
PubChem CID66136878
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol
SMILESCC(CCO)Sc1ccc(C(C)O)cc1
InChIInChI=1S/C12H18O2S/c1-9(7-8-13)15-12-5-3-11(4-6-12)10(2)14/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyPURICBCZEATCBQ-UHFFFAOYSA-N
XLogP2.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol?
The IUPAC name of 3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol (CID 66136878) is 3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol is CC(CCO)Sc1ccc(C(C)O)cc1.
What is the InChIKey of 3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol?
The InChIKey is PURICBCZEATCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-9(7-8-13)15-12-5-3-11(4-6-12)10(2)14/h3-6,9-10,13-14H,7-8H2,1-2H3.
What are the key properties of 3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol?
3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol has a molecular weight of 226.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxyethyl)phenyl]sulfanylbutan-1-ol is sourced from PubChem (CID 66136878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).