1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol

C13H16O3S — CID 117384320

IUPAC1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol
SMILESCOc1cc(C2(O)CC2)ccc1OC1CSC1
InChIInChI=1S/C13H16O3S/c1-15-12-6-9(13(14)4-5-13)2-3-11(12)16-10-7-17-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyAQCGQPFCZZAWLN-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.17
Rot. Bonds4

About 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol

1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol (PubChem CID 117384320) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol
PubChem CID117384320
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol
SMILESCOc1cc(C2(O)CC2)ccc1OC1CSC1
InChIInChI=1S/C13H16O3S/c1-15-12-6-9(13(14)4-5-13)2-3-11(12)16-10-7-17-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyAQCGQPFCZZAWLN-UHFFFAOYSA-N
XLogP2.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentan-1-amine
CID 117448437
1-[3-methoxy-4-(oxan-4-yloxy)phenyl]cyclopropan-1-ol
CID 117415265
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493404
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117450144
1-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]cyclopropan-1-ol
CID 117444399
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol
CID 117457854
3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
CID 117490743
1-(3,4-dimethoxyphenyl)-3-methoxycyclobutan-1-ol
CID 106823852
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493405
1-[3-chloro-4-(thiolan-3-yloxy)phenyl]cyclopropan-1-ol
CID 117430121
3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane
CID 117444349
1-[4-methoxy-3-(methoxymethyl)phenyl]cyclopropan-1-ol
CID 117297706

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol?
The IUPAC name of 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol (CID 117384320) is 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol?
The canonical SMILES for 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol is COc1cc(C2(O)CC2)ccc1OC1CSC1.
What is the InChIKey of 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol?
The InChIKey is AQCGQPFCZZAWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-15-12-6-9(13(14)4-5-13)2-3-11(12)16-10-7-17-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3.
What are the key properties of 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol?
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol has a molecular weight of 252.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol is sourced from PubChem (CID 117384320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).