7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol

C17H18ClNO4S — CID 172570651

IUPAC7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol
SMILESCOC(CCl)NCc1cccc(-c2cc(O)cc3c2OC(O)S3)c1
InChIInChI=1S/C17H18ClNO4S/c1-22-15(8-18)19-9-10-3-2-4-11(5-10)13-6-12(20)7-14-16(13)23-17(21)24-14/h2-7,15,17,19-21H,8-9H2,1H3
InChIKeyYPEHZQLOMRKVSW-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.12
Rot. Bonds6

About 7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol

7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol (PubChem CID 172570651) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is 7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol.

Molecular Properties

Compound Name7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol
PubChem CID172570651
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol
SMILESCOC(CCl)NCc1cccc(-c2cc(O)cc3c2OC(O)S3)c1
InChIInChI=1S/C17H18ClNO4S/c1-22-15(8-18)19-9-10-3-2-4-11(5-10)13-6-12(20)7-14-16(13)23-17(21)24-14/h2-7,15,17,19-21H,8-9H2,1H3
InChIKeyYPEHZQLOMRKVSW-UHFFFAOYSA-N
XLogP3.12
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide
CID 172570643
2-chloro-N-[[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]methyl]acetamide
CID 172570653

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol?
The IUPAC name of 7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol (CID 172570651) is 7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol.
What is the SMILES notation for 7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol?
The canonical SMILES for 7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol is COC(CCl)NCc1cccc(-c2cc(O)cc3c2OC(O)S3)c1.
What is the InChIKey of 7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol?
The InChIKey is YPEHZQLOMRKVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-22-15(8-18)19-9-10-3-2-4-11(5-10)13-6-12(20)7-14-16(13)23-17(21)24-14/h2-7,15,17,19-21H,8-9H2,1H3.
What are the key properties of 7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol?
7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol has a molecular weight of 367.85 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[(2-chloro-1-methoxyethyl)amino]methyl]phenyl]-1,3-benzoxathiole-2,5-diol is sourced from PubChem (CID 172570651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).