3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol

C15H20ClNO2S — CID 111629750

IUPAC3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol
SMILESC=CCOc1ccc(CNCC2(O)CCSC2)cc1Cl
InChIInChI=1S/C15H20ClNO2S/c1-2-6-19-14-4-3-12(8-13(14)16)9-17-10-15(18)5-7-20-11-15/h2-4,8,17-18H,1,5-7,9-11H2
InChIKeyAZMZBMIFZNDANM-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.86
Rot. Bonds7

About 3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol

3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol (PubChem CID 111629750) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is 3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol
PubChem CID111629750
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol
SMILESC=CCOc1ccc(CNCC2(O)CCSC2)cc1Cl
InChIInChI=1S/C15H20ClNO2S/c1-2-6-19-14-4-3-12(8-13(14)16)9-17-10-15(18)5-7-20-11-15/h2-4,8,17-18H,1,5-7,9-11H2
InChIKeyAZMZBMIFZNDANM-UHFFFAOYSA-N
XLogP2.86
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 99844326
4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol
CID 111436680
3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629682
2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 111469378
3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629681
3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 111629704
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol
CID 111436782
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol
CID 111469460
2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128997
N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine
CID 17157875
3-[[(3-methylfuran-2-yl)methylamino]methyl]thiolan-3-ol
CID 111629674
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 110928600

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol?
The IUPAC name of 3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol (CID 111629750) is 3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol is C=CCOc1ccc(CNCC2(O)CCSC2)cc1Cl.
What is the InChIKey of 3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol?
The InChIKey is AZMZBMIFZNDANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c1-2-6-19-14-4-3-12(8-13(14)16)9-17-10-15(18)5-7-20-11-15/h2-4,8,17-18H,1,5-7,9-11H2.
What are the key properties of 3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol?
3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol has a molecular weight of 313.85 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol is sourced from PubChem (CID 111629750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).