4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol

C13H19NOS — CID 79955450

IUPAC4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol
SMILESCC1(C)CCSCC1(O)Cc1ccccn1
InChIInChI=1S/C13H19NOS/c1-12(2)6-8-16-10-13(12,15)9-11-5-3-4-7-14-11/h3-5,7,15H,6,8-10H2,1-2H3
InChIKeyIENFZTDFDIJUQD-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.52
Rot. Bonds2

About 4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol

4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol (PubChem CID 79955450) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol
PubChem CID79955450
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol
SMILESCC1(C)CCSCC1(O)Cc1ccccn1
InChIInChI=1S/C13H19NOS/c1-12(2)6-8-16-10-13(12,15)9-11-5-3-4-7-14-11/h3-5,7,15H,6,8-10H2,1-2H3
InChIKeyIENFZTDFDIJUQD-UHFFFAOYSA-N
XLogP2.52
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(pyridin-2-ylmethylamino)methyl]thiolan-3-ol
CID 111629685
1-(pyridin-2-ylmethyl)cyclopropan-1-amine
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1-(pyridin-2-ylmethyl)cyclobutan-1-ol
CID 79081302
3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol
CID 79955546
4-methyl-1-(2-pyridin-2-ylethyl)piperidin-4-ol
CID 80702351
2-methyl-4-(pyridin-2-ylmethyl)piperidin-4-ol
CID 112709112
(13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 58650868
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111908222
3-(pyridin-2-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171959354
methyl 1-(pyridin-2-ylmethyl)cyclopropane-1-carboxylate
CID 116929876
2-[1-(pyridin-2-ylmethyl)cyclopropyl]acetic acid
CID 82403496
2-methyl-2-(pyridin-2-ylmethyl)azepane
CID 79118895

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol?
The IUPAC name of 4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol (CID 79955450) is 4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol.
What is the SMILES notation for 4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol?
The canonical SMILES for 4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol is CC1(C)CCSCC1(O)Cc1ccccn1.
What is the InChIKey of 4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol?
The InChIKey is IENFZTDFDIJUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-12(2)6-8-16-10-13(12,15)9-11-5-3-4-7-14-11/h3-5,7,15H,6,8-10H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol?
4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol has a molecular weight of 237.37 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(pyridin-2-ylmethyl)thian-3-ol is sourced from PubChem (CID 79955450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).