4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol

C13H18ClNO3S — CID 102972079

IUPAC4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol
SMILESCC(c1cc(Cl)ccc1O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C13H18ClNO3S/c1-10(12-9-11(14)3-4-13(12)16)15-5-2-7-19(17,18)8-6-15/h3-4,9-10,16H,2,5-8H2,1H3
InChIKeyBCUQXFLMBFKYQT-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.23
Rot. Bonds2

About 4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol

4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol (PubChem CID 102972079) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol
PubChem CID102972079
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol
SMILESCC(c1cc(Cl)ccc1O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C13H18ClNO3S/c1-10(12-9-11(14)3-4-13(12)16)15-5-2-7-19(17,18)8-6-15/h3-4,9-10,16H,2,5-8H2,1H3
InChIKeyBCUQXFLMBFKYQT-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(1-piperidin-1-ylethyl)phenol
CID 82977404
4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
CID 82975278
4-chloro-2-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenol
CID 82976879
2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol
CID 82980108
2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol
CID 82976686
4-chloro-2-[1-(2,6-dimethylmorpholin-4-yl)ethyl]phenol
CID 82974210
4-chloro-2-[1-(3,4-dimethylpiperazin-1-yl)ethyl]phenol
CID 82980127
4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol
CID 82975216
4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol
CID 82974943
4-chloro-2-[1-(2,6-dimethylpiperidin-1-yl)ethyl]phenol
CID 82974788
2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol
CID 82982851
2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol
CID 82982157

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol?
The IUPAC name of 4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol (CID 102972079) is 4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol.
What is the SMILES notation for 4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol?
The canonical SMILES for 4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol is CC(c1cc(Cl)ccc1O)N1CCCS(=O)(=O)CC1.
What is the InChIKey of 4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol?
The InChIKey is BCUQXFLMBFKYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-10(12-9-11(14)3-4-13(12)16)15-5-2-7-19(17,18)8-6-15/h3-4,9-10,16H,2,5-8H2,1H3.
What are the key properties of 4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol?
4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol has a molecular weight of 303.81 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol is sourced from PubChem (CID 102972079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).