[4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol

C15H23NOS — CID 107229911

IUPAC[4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol
SMILESCC1(C)CCSCC1NCc1ccc(CO)cc1
InChIInChI=1S/C15H23NOS/c1-15(2)7-8-18-11-14(15)16-9-12-3-5-13(10-17)6-4-12/h3-6,14,16-17H,7-11H2,1-2H3
InChIKeyJLKJWSLDCRFBDQ-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.80
Rot. Bonds4

About [4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol

[4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol (PubChem CID 107229911) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is [4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol
PubChem CID107229911
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name[4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol
SMILESCC1(C)CCSCC1NCc1ccc(CO)cc1
InChIInChI=1S/C15H23NOS/c1-15(2)7-8-18-11-14(15)16-9-12-3-5-13(10-17)6-4-12/h3-6,14,16-17H,7-11H2,1-2H3
InChIKeyJLKJWSLDCRFBDQ-UHFFFAOYSA-N
XLogP2.80
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine
CID 79952105
[4-[[(2,2-dimethylcyclopentyl)amino]methyl]phenyl]methanol
CID 113365810
4,4-dimethyl-N-[(2-methylphenyl)methyl]thian-3-amine
CID 79948692
3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile
CID 79949035
4,4-dimethyl-N-[(3-nitrophenyl)methyl]thian-3-amine
CID 79948620
[4-[(thiolan-3-ylamino)methyl]phenyl]methanol
CID 103062820
N-[(2,4-difluorophenyl)methyl]-4,4-dimethylthian-3-amine
CID 79949049
[1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclohexyl]methanol
CID 113359583
3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol
CID 79948294
2-[(4,4-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol
CID 79948114
4,4-dimethyl-N-[(1-methylcyclopentyl)methyl]thian-3-amine
CID 79948969
2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol
CID 79947872

Frequently Asked Questions

What is the IUPAC name of [4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol?
The IUPAC name of [4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol (CID 107229911) is [4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol?
The canonical SMILES for [4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol is CC1(C)CCSCC1NCc1ccc(CO)cc1.
What is the InChIKey of [4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol?
The InChIKey is JLKJWSLDCRFBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-15(2)7-8-18-11-14(15)16-9-12-3-5-13(10-17)6-4-12/h3-6,14,16-17H,7-11H2,1-2H3.
What are the key properties of [4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol?
[4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol has a molecular weight of 265.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol is sourced from PubChem (CID 107229911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).