3-(thian-3-ylmethyl)phenol

C12H16OS — CID 105462417

IUPAC3-(thian-3-ylmethyl)phenol
SMILESOc1cccc(CC2CCCSC2)c1
InChIInChI=1S/C12H16OS/c13-12-5-1-3-10(8-12)7-11-4-2-6-14-9-11/h1,3,5,8,11,13H,2,4,6-7,9H2
InChIKeyWDHRVPCMYYJXLB-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.08
Rot. Bonds2

About 3-(thian-3-ylmethyl)phenol

3-(thian-3-ylmethyl)phenol (PubChem CID 105462417) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-(thian-3-ylmethyl)phenol.

Molecular Properties

Compound Name3-(thian-3-ylmethyl)phenol
PubChem CID105462417
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name3-(thian-3-ylmethyl)phenol
SMILESOc1cccc(CC2CCCSC2)c1
InChIInChI=1S/C12H16OS/c13-12-5-1-3-10(8-12)7-11-4-2-6-14-9-11/h1,3,5,8,11,13H,2,4,6-7,9H2
InChIKeyWDHRVPCMYYJXLB-UHFFFAOYSA-N
XLogP3.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(thian-3-ylmethyl)benzoic acid
CID 105498140
1-[3-(thian-3-ylmethyl)phenyl]ethanone
CID 105495401
2-(3-hydroxyphenyl)-N-(thian-3-yl)acetamide
CID 115675030
3-(piperidin-3-ylmethyl)phenol
CID 57155980
3-(azepan-4-ylmethyl)phenol
CID 83261812
3-(piperidin-1-ium-4-ylmethyl)phenol chloride
CID 11470198
3-[[3-(thian-3-yloxy)phenyl]methyl]piperidine
CID 117470997
3-[1-(thian-3-yl)ethyl]phenol
CID 115033656
benzyl N-(thian-3-ylmethyl)carbamate
CID 130813410
2-(3-hydroxyphenyl)-N-(thian-4-ylmethyl)acetamide
CID 113235632
3-[(2-cyclohexylethylamino)methyl]phenol
CID 60752412
2-cyclobutyl-N-[(3-hydroxyphenyl)methyl]acetamide
CID 103707492

Frequently Asked Questions

What is the IUPAC name of 3-(thian-3-ylmethyl)phenol?
The IUPAC name of 3-(thian-3-ylmethyl)phenol (CID 105462417) is 3-(thian-3-ylmethyl)phenol.
What is the SMILES notation for 3-(thian-3-ylmethyl)phenol?
The canonical SMILES for 3-(thian-3-ylmethyl)phenol is Oc1cccc(CC2CCCSC2)c1.
What is the InChIKey of 3-(thian-3-ylmethyl)phenol?
The InChIKey is WDHRVPCMYYJXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c13-12-5-1-3-10(8-12)7-11-4-2-6-14-9-11/h1,3,5,8,11,13H,2,4,6-7,9H2.
What are the key properties of 3-(thian-3-ylmethyl)phenol?
3-(thian-3-ylmethyl)phenol has a molecular weight of 208.33 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-3-ylmethyl)phenol is sourced from PubChem (CID 105462417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).