1-[4-(ethoxymethyl)phenyl]propane-2-thiol

C12H18OS — CID 147719423

IUPAC1-[4-(ethoxymethyl)phenyl]propane-2-thiol
SMILESCCOCc1ccc(CC(C)S)cc1
InChIInChI=1S/C12H18OS/c1-3-13-9-12-6-4-11(5-7-12)8-10(2)14/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyGWGPCJPQPKGOJY-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.08
Rot. Bonds5

About 1-[4-(ethoxymethyl)phenyl]propane-2-thiol

1-[4-(ethoxymethyl)phenyl]propane-2-thiol (PubChem CID 147719423) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-[4-(ethoxymethyl)phenyl]propane-2-thiol.

Molecular Properties

Compound Name1-[4-(ethoxymethyl)phenyl]propane-2-thiol
PubChem CID147719423
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name1-[4-(ethoxymethyl)phenyl]propane-2-thiol
SMILESCCOCc1ccc(CC(C)S)cc1
InChIInChI=1S/C12H18OS/c1-3-13-9-12-6-4-11(5-7-12)8-10(2)14/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyGWGPCJPQPKGOJY-UHFFFAOYSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(ethoxymethyl)-4-methylbenzene
CID 12727419
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
[4-(ethoxymethyl)phenyl]methoxymethanol
CID 144565304
(213C)ethoxymethylbenzene
CID 87947851
CID 169190312
CID 169190312
ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate
CID 14615232
ethane;4-(ethoxymethyl)-N-propan-2-ylaniline;molecular hydrogen
CID 172602788
2-[4-(ethoxymethyl)phenyl]propanoic acid
CID 83883711
[4-[4-(ethoxymethyl)phenyl]phenyl]methanol
CID 123162407
1-(ethoxymethyl)-4-ethynylbenzene
CID 86643750
1-[4-[ethyl(2-sulfanylpropyl)amino]phenyl]propane-2-thiol
CID 87203163
2-[4-(ethoxymethyl)phenyl]propan-2-ol
CID 129179722

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethoxymethyl)phenyl]propane-2-thiol?
The IUPAC name of 1-[4-(ethoxymethyl)phenyl]propane-2-thiol (CID 147719423) is 1-[4-(ethoxymethyl)phenyl]propane-2-thiol.
What is the SMILES notation for 1-[4-(ethoxymethyl)phenyl]propane-2-thiol?
The canonical SMILES for 1-[4-(ethoxymethyl)phenyl]propane-2-thiol is CCOCc1ccc(CC(C)S)cc1.
What is the InChIKey of 1-[4-(ethoxymethyl)phenyl]propane-2-thiol?
The InChIKey is GWGPCJPQPKGOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-3-13-9-12-6-4-11(5-7-12)8-10(2)14/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of 1-[4-(ethoxymethyl)phenyl]propane-2-thiol?
1-[4-(ethoxymethyl)phenyl]propane-2-thiol has a molecular weight of 210.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethoxymethyl)phenyl]propane-2-thiol is sourced from PubChem (CID 147719423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).