4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol

C11H12ClNO3S — CID 135787709

IUPAC4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol
SMILESO=S1(=O)CC[C@H](/N=C/c2cc(Cl)ccc2O)C1
InChIInChI=1S/C11H12ClNO3S/c12-9-1-2-11(14)8(5-9)6-13-10-3-4-17(15,16)7-10/h1-2,5-6,10,14H,3-4,7H2/b13-6+/t10-/m0/s1
InChIKeyLWYCQAMFKYRBPO-FYTLYHSASA-N
MW273.74 g/mol
LogP1.65
Rot. Bonds2

About 4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol

4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol (PubChem CID 135787709) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol
PubChem CID135787709
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol
SMILESO=S1(=O)CC[C@H](/N=C/c2cc(Cl)ccc2O)C1
InChIInChI=1S/C11H12ClNO3S/c12-9-1-2-11(14)8(5-9)6-13-10-3-4-17(15,16)7-10/h1-2,5-6,10,14H,3-4,7H2/b13-6+/t10-/m0/s1
InChIKeyLWYCQAMFKYRBPO-FYTLYHSASA-N
XLogP1.65
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol
CID 5150731
2-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenol
CID 2407869
2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-4-methoxyphenol
CID 135787711
1-[5-(3-chlorophenyl)furan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]methanimine
CID 34306091
2-(cyclopropyliminomethyl)phenol
CID 5242286
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093
1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]urea
CID 135527074
4-chloro-2-(piperidin-4-ylmethyliminomethyl)phenol
CID 135513787
4-chloro-2-[4-[(5-chloro-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136909314
N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine
CID 27309079
[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamic acid
CID 135408520
N-[(3S)-1,1-dioxothiolan-3-yl]ethanimine
CID 92852112

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol?
The IUPAC name of 4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol (CID 135787709) is 4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol?
The canonical SMILES for 4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol is O=S1(=O)CC[C@H](/N=C/c2cc(Cl)ccc2O)C1.
What is the InChIKey of 4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol?
The InChIKey is LWYCQAMFKYRBPO-FYTLYHSASA-N. The full InChI is InChI=1S/C11H12ClNO3S/c12-9-1-2-11(14)8(5-9)6-13-10-3-4-17(15,16)7-10/h1-2,5-6,10,14H,3-4,7H2/b13-6+/t10-/m0/s1.
What are the key properties of 4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol?
4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol has a molecular weight of 273.74 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135787709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).