3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol

C19H23NOS — CID 110011011

IUPAC3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol
SMILESCc1ccccc1C(NCC1(O)CCSC1)c1ccccc1
InChIInChI=1S/C19H23NOS/c1-15-7-5-6-10-17(15)18(16-8-3-2-4-9-16)20-13-19(21)11-12-22-14-19/h2-10,18,20-21H,11-14H2,1H3
InChIKeyCYGYYUVNEXTFER-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.54
Rot. Bonds5

About 3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol

3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol (PubChem CID 110011011) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol
PubChem CID110011011
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol
SMILESCc1ccccc1C(NCC1(O)CCSC1)c1ccccc1
InChIInChI=1S/C19H23NOS/c1-15-7-5-6-10-17(15)18(16-8-3-2-4-9-16)20-13-19(21)11-12-22-14-19/h2-10,18,20-21H,11-14H2,1H3
InChIKeyCYGYYUVNEXTFER-UHFFFAOYSA-N
XLogP3.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925077
3-[[(2,3-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629539
1-cyclopropyl-2-[[(2-methylphenyl)-phenylmethyl]amino]ethanol
CID 79481070
2-hydroxy-3-[[(2-methylphenyl)-phenylmethyl]amino]propanamide
CID 106171878
1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618293
N-methyl-2-[[(2-methylphenyl)-phenylmethyl]amino]acetamide
CID 78913864
(3S)-3-[[[(R)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]thiolan-3-ol
CID 129403532
(3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol
CID 97233124
4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid
CID 79481040
[(R)-(2-methylphenyl)-phenylmethyl]urea
CID 870913
2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 109399417
(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 99844326

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol?
The IUPAC name of 3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol (CID 110011011) is 3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol is Cc1ccccc1C(NCC1(O)CCSC1)c1ccccc1.
What is the InChIKey of 3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol?
The InChIKey is CYGYYUVNEXTFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-15-7-5-6-10-17(15)18(16-8-3-2-4-9-16)20-13-19(21)11-12-22-14-19/h2-10,18,20-21H,11-14H2,1H3.
What are the key properties of 3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol?
3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol has a molecular weight of 313.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2-methylphenyl)-phenylmethyl]amino]methyl]thiolan-3-ol is sourced from PubChem (CID 110011011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).