4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol

C13H19NO3S2 — CID 107457241

IUPAC4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol
SMILESCC1(C)CCN(S(=O)(=O)c2ccc(O)cc2)CCS1
InChIInChI=1S/C13H19NO3S2/c1-13(2)7-8-14(9-10-18-13)19(16,17)12-5-3-11(15)4-6-12/h3-6,15H,7-10H2,1-2H3
InChIKeySGAVPHVVYGDYOJ-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.30
Rot. Bonds2

About 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol

4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol (PubChem CID 107457241) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol.

Molecular Properties

Compound Name4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol
PubChem CID107457241
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol
SMILESCC1(C)CCN(S(=O)(=O)c2ccc(O)cc2)CCS1
InChIInChI=1S/C13H19NO3S2/c1-13(2)7-8-14(9-10-18-13)19(16,17)12-5-3-11(15)4-6-12/h3-6,15H,7-10H2,1-2H3
InChIKeySGAVPHVVYGDYOJ-UHFFFAOYSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458002
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 107453716
1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 107460054
4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline
CID 107452644
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline
CID 107452627
[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol
CID 107459902
4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107459952
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline
CID 107452666
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid
CID 107453728
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
4-(2,2,6,6-tetramethylmorpholin-4-yl)sulfonylphenol
CID 102744853
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
CID 107271362

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol?
The IUPAC name of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol (CID 107457241) is 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol.
What is the SMILES notation for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol?
The canonical SMILES for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol is CC1(C)CCN(S(=O)(=O)c2ccc(O)cc2)CCS1.
What is the InChIKey of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol?
The InChIKey is SGAVPHVVYGDYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-13(2)7-8-14(9-10-18-13)19(16,17)12-5-3-11(15)4-6-12/h3-6,15H,7-10H2,1-2H3.
What are the key properties of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol?
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol has a molecular weight of 301.43 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol is sourced from PubChem (CID 107457241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).