2-[2-(thietan-3-yl)phenyl]propan-1-ol

C12H16OS — CID 117298047

IUPAC2-[2-(thietan-3-yl)phenyl]propan-1-ol
SMILESCC(CO)c1ccccc1C1CSC1
InChIInChI=1S/C12H16OS/c1-9(6-13)11-4-2-3-5-12(11)10-7-14-8-10/h2-5,9-10,13H,6-8H2,1H3
InChIKeyKBKXFAQCDSZLMI-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.61
Rot. Bonds3

About 2-[2-(thietan-3-yl)phenyl]propan-1-ol

2-[2-(thietan-3-yl)phenyl]propan-1-ol (PubChem CID 117298047) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-[2-(thietan-3-yl)phenyl]propan-1-ol.

Molecular Properties

Compound Name2-[2-(thietan-3-yl)phenyl]propan-1-ol
PubChem CID117298047
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-[2-(thietan-3-yl)phenyl]propan-1-ol
SMILESCC(CO)c1ccccc1C1CSC1
InChIInChI=1S/C12H16OS/c1-9(6-13)11-4-2-3-5-12(11)10-7-14-8-10/h2-5,9-10,13H,6-8H2,1H3
InChIKeyKBKXFAQCDSZLMI-UHFFFAOYSA-N
XLogP2.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(thietan-3-yl)phenyl]propan-1-ol?
The IUPAC name of 2-[2-(thietan-3-yl)phenyl]propan-1-ol (CID 117298047) is 2-[2-(thietan-3-yl)phenyl]propan-1-ol.
What is the SMILES notation for 2-[2-(thietan-3-yl)phenyl]propan-1-ol?
The canonical SMILES for 2-[2-(thietan-3-yl)phenyl]propan-1-ol is CC(CO)c1ccccc1C1CSC1.
What is the InChIKey of 2-[2-(thietan-3-yl)phenyl]propan-1-ol?
The InChIKey is KBKXFAQCDSZLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-9(6-13)11-4-2-3-5-12(11)10-7-14-8-10/h2-5,9-10,13H,6-8H2,1H3.
What are the key properties of 2-[2-(thietan-3-yl)phenyl]propan-1-ol?
2-[2-(thietan-3-yl)phenyl]propan-1-ol has a molecular weight of 208.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thietan-3-yl)phenyl]propan-1-ol is sourced from PubChem (CID 117298047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).