1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol

C18H32O4S — CID 142360571

IUPAC1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol
SMILESCC.CC(O)c1cccc(OCC2CC2)c1.OCCOCCS
InChIInChI=1S/C12H16O2.C4H10O2S.C2H6/c1-9(13)11-3-2-4-12(7-11)14-8-10-5-6-10;5-1-2-6-3-4-7;1-2/h2-4,7,9-10,13H,5-6,8H2,1H3;5,7H,1-4H2;1-2H3
InChIKeyISZQVYAMRJXWJG-UHFFFAOYSA-N
MW344.52 g/mol
LogP3.48
Rot. Bonds8

About 1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol

1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol (PubChem CID 142360571) has the molecular formula C18H32O4S and a molecular weight of 344.52 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol
PubChem CID142360571
Molecular FormulaC18H32O4S
Molecular Weight344.52 g/mol
Exact Mass344.20
IUPAC Name1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol
SMILESCC.CC(O)c1cccc(OCC2CC2)c1.OCCOCCS
InChIInChI=1S/C12H16O2.C4H10O2S.C2H6/c1-9(13)11-3-2-4-12(7-11)14-8-10-5-6-10;5-1-2-6-3-4-7;1-2/h2-4,7,9-10,13H,5-6,8H2,1H3;5,7H,1-4H2;1-2H3
InChIKeyISZQVYAMRJXWJG-UHFFFAOYSA-N
XLogP3.48
TPSA58.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol?
The IUPAC name of 1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol (CID 142360571) is 1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol is CC.CC(O)c1cccc(OCC2CC2)c1.OCCOCCS.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol?
The InChIKey is ISZQVYAMRJXWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C4H10O2S.C2H6/c1-9(13)11-3-2-4-12(7-11)14-8-10-5-6-10;5-1-2-6-3-4-7;1-2/h2-4,7,9-10,13H,5-6,8H2,1H3;5,7H,1-4H2;1-2H3.
What are the key properties of 1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol?
1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol has a molecular weight of 344.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol is sourced from PubChem (CID 142360571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).