3-(2-methylphenyl)thian-3-ol

C12H16OS — CID 83688255

IUPAC3-(2-methylphenyl)thian-3-ol
SMILESCc1ccccc1C1(O)CCCSC1
InChIInChI=1S/C12H16OS/c1-10-5-2-3-6-11(10)12(13)7-4-8-14-9-12/h2-3,5-6,13H,4,7-9H2,1H3
InChIKeyOHFIGDCQKRFSIB-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.71
Rot. Bonds1

About 3-(2-methylphenyl)thian-3-ol

3-(2-methylphenyl)thian-3-ol (PubChem CID 83688255) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-(2-methylphenyl)thian-3-ol.

Molecular Properties

Compound Name3-(2-methylphenyl)thian-3-ol
PubChem CID83688255
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name3-(2-methylphenyl)thian-3-ol
SMILESCc1ccccc1C1(O)CCCSC1
InChIInChI=1S/C12H16OS/c1-10-5-2-3-6-11(10)12(13)7-4-8-14-9-12/h2-3,5-6,13H,4,7-9H2,1H3
InChIKeyOHFIGDCQKRFSIB-UHFFFAOYSA-N
XLogP2.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)thian-3-ol?
The IUPAC name of 3-(2-methylphenyl)thian-3-ol (CID 83688255) is 3-(2-methylphenyl)thian-3-ol.
What is the SMILES notation for 3-(2-methylphenyl)thian-3-ol?
The canonical SMILES for 3-(2-methylphenyl)thian-3-ol is Cc1ccccc1C1(O)CCCSC1.
What is the InChIKey of 3-(2-methylphenyl)thian-3-ol?
The InChIKey is OHFIGDCQKRFSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-10-5-2-3-6-11(10)12(13)7-4-8-14-9-12/h2-3,5-6,13H,4,7-9H2,1H3.
What are the key properties of 3-(2-methylphenyl)thian-3-ol?
3-(2-methylphenyl)thian-3-ol has a molecular weight of 208.33 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)thian-3-ol is sourced from PubChem (CID 83688255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).