1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol

C16H24O2S — CID 105117357

IUPAC1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol
SMILESCC(C)Oc1cccc(C(O)CC2CCSCC2)c1
InChIInChI=1S/C16H24O2S/c1-12(2)18-15-5-3-4-14(11-15)16(17)10-13-6-8-19-9-7-13/h3-5,11-13,16-17H,6-10H2,1-2H3
InChIKeyMRBNHNQNZVNOGI-UHFFFAOYSA-N
MW280.43 g/mol
LogP4.04
Rot. Bonds5

About 1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol

1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol (PubChem CID 105117357) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is 1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol.

Molecular Properties

Compound Name1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol
PubChem CID105117357
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol
SMILESCC(C)Oc1cccc(C(O)CC2CCSCC2)c1
InChIInChI=1S/C16H24O2S/c1-12(2)18-15-5-3-4-14(11-15)16(17)10-13-6-8-19-9-7-13/h3-5,11-13,16-17H,6-10H2,1-2H3
InChIKeyMRBNHNQNZVNOGI-UHFFFAOYSA-N
XLogP4.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-cyclopropylethylamino)-1-(3-propan-2-yloxyphenyl)ethanol
CID 111755622
[2-cyclopropyl-1-(3-propan-2-yloxyphenyl)ethyl]hydrazine
CID 105254134
cyclooctyl-(3-propan-2-yloxyphenyl)methanol
CID 80604146
(3-propan-2-yloxyphenyl)-(thian-3-yl)methanol
CID 114283109
2-(cyclohexylamino)-1-(3-propan-2-yloxyphenyl)ethanol
CID 110922419
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
2-cyclopentyl-1-(3-propoxyphenyl)ethanol
CID 65146182
2-(cyclopropylmethylamino)-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 119792549
2-cyclobutyl-N-methyl-1-(3-propan-2-yloxyphenyl)ethanamine
CID 115863611
4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023484
2-cyclopentyl-1-(4-propan-2-yloxyphenyl)ethanol
CID 61086888
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939438

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol?
The IUPAC name of 1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol (CID 105117357) is 1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol.
What is the SMILES notation for 1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol?
The canonical SMILES for 1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol is CC(C)Oc1cccc(C(O)CC2CCSCC2)c1.
What is the InChIKey of 1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol?
The InChIKey is MRBNHNQNZVNOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-12(2)18-15-5-3-4-14(11-15)16(17)10-13-6-8-19-9-7-13/h3-5,11-13,16-17H,6-10H2,1-2H3.
What are the key properties of 1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol?
1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol has a molecular weight of 280.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanol is sourced from PubChem (CID 105117357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).