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

C12H16OS — CID 83688253

IUPAC3-(3-methylphenyl)thian-3-ol
SMILESCc1cccc(C2(O)CCCSC2)c1
InChIInChI=1S/C12H16OS/c1-10-4-2-5-11(8-10)12(13)6-3-7-14-9-12/h2,4-5,8,13H,3,6-7,9H2,1H3
InChIKeyNPRAFLDNFUUNTH-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.71
Rot. Bonds1

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

3-(3-methylphenyl)thian-3-ol (PubChem CID 83688253) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-(3-methylphenyl)thian-3-ol.

Molecular Properties

Compound Name3-(3-methylphenyl)thian-3-ol
PubChem CID83688253
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name3-(3-methylphenyl)thian-3-ol
SMILESCc1cccc(C2(O)CCCSC2)c1
InChIInChI=1S/C12H16OS/c1-10-4-2-5-11(8-10)12(13)6-3-7-14-9-12/h2,4-5,8,13H,3,6-7,9H2,1H3
InChIKeyNPRAFLDNFUUNTH-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-(3-methylphenyl)thian-3-ol?
The IUPAC name of 3-(3-methylphenyl)thian-3-ol (CID 83688253) is 3-(3-methylphenyl)thian-3-ol.
What is the SMILES notation for 3-(3-methylphenyl)thian-3-ol?
The canonical SMILES for 3-(3-methylphenyl)thian-3-ol is Cc1cccc(C2(O)CCCSC2)c1.
What is the InChIKey of 3-(3-methylphenyl)thian-3-ol?
The InChIKey is NPRAFLDNFUUNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-10-4-2-5-11(8-10)12(13)6-3-7-14-9-12/h2,4-5,8,13H,3,6-7,9H2,1H3.
What are the key properties of 3-(3-methylphenyl)thian-3-ol?
3-(3-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-(3-methylphenyl)thian-3-ol is sourced from PubChem (CID 83688253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).