3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol

C14H21NOS — CID 111629682

IUPAC3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
SMILESCc1ccc(CNCC2(O)CCSC2)cc1C
InChIInChI=1S/C14H21NOS/c1-11-3-4-13(7-12(11)2)8-15-9-14(16)5-6-17-10-14/h3-4,7,15-16H,5-6,8-10H2,1-2H3
InChIKeyORFRXTNUXOUTLV-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.26
Rot. Bonds4

About 3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol

3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol (PubChem CID 111629682) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
PubChem CID111629682
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
SMILESCc1ccc(CNCC2(O)CCSC2)cc1C
InChIInChI=1S/C14H21NOS/c1-11-3-4-13(7-12(11)2)8-15-9-14(16)5-6-17-10-14/h3-4,7,15-16H,5-6,8-10H2,1-2H3
InChIKeyORFRXTNUXOUTLV-UHFFFAOYSA-N
XLogP2.26
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 99844326
3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629681
3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 111629704
3-[[(2,3-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629539
3-[[(3-methylfuran-2-yl)methylamino]methyl]thiolan-3-ol
CID 111629674
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine
CID 115455557
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol
CID 111436782
3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 84590124
1-[[(4-fluoro-3-methylphenyl)methylamino]methyl]cyclobutan-1-ol
CID 111114623
3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 111629750
4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol
CID 111436704
4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol
CID 111436641

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol?
The IUPAC name of 3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol (CID 111629682) is 3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol is Cc1ccc(CNCC2(O)CCSC2)cc1C.
What is the InChIKey of 3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol?
The InChIKey is ORFRXTNUXOUTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11-3-4-13(7-12(11)2)8-15-9-14(16)5-6-17-10-14/h3-4,7,15-16H,5-6,8-10H2,1-2H3.
What are the key properties of 3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol?
3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol has a molecular weight of 251.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol is sourced from PubChem (CID 111629682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).