2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol

C12H16ClNO3S — CID 63922713

IUPAC2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
SMILESO=S1(=O)CCCC(NCc2ccc(O)c(Cl)c2)C1
InChIInChI=1S/C12H16ClNO3S/c13-11-6-9(3-4-12(11)15)7-14-10-2-1-5-18(16,17)8-10/h3-4,6,10,14-15H,1-2,5,7-8H2
InChIKeyHQLVVQKRVIHOAG-UHFFFAOYSA-N
MW289.78 g/mol
LogP1.71
Rot. Bonds3

About 2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol

2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol (PubChem CID 63922713) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
PubChem CID63922713
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
SMILESO=S1(=O)CCCC(NCc2ccc(O)c(Cl)c2)C1
InChIInChI=1S/C12H16ClNO3S/c13-11-6-9(3-4-12(11)15)7-14-10-2-1-5-18(16,17)8-10/h3-4,6,10,14-15H,1-2,5,7-8H2
InChIKeyHQLVVQKRVIHOAG-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
CID 83230750
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
CID 106700058
2-chloro-4-[(oxan-3-ylamino)methyl]phenol
CID 63363487
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115767964
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 56824101
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63922314

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol?
The IUPAC name of 2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol (CID 63922713) is 2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol.
What is the SMILES notation for 2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol?
The canonical SMILES for 2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol is O=S1(=O)CCCC(NCc2ccc(O)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol?
The InChIKey is HQLVVQKRVIHOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c13-11-6-9(3-4-12(11)15)7-14-10-2-1-5-18(16,17)8-10/h3-4,6,10,14-15H,1-2,5,7-8H2.
What are the key properties of 2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol?
2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol has a molecular weight of 289.78 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol is sourced from PubChem (CID 63922713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).