(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone

C15H21NO2S — CID 107408933

IUPAC(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
SMILESCc1ccc(S)cc1C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C15H21NO2S/c1-11-4-5-12(19)10-13(11)14(17)16-8-3-6-15(2,18)7-9-16/h4-5,10,18-19H,3,6-9H2,1-2H3
InChIKeyDASZHAVQLNKIHH-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.66
Rot. Bonds1

About (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone

(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone (PubChem CID 107408933) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
PubChem CID107408933
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
SMILESCc1ccc(S)cc1C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C15H21NO2S/c1-11-4-5-12(19)10-13(11)14(17)16-8-3-6-15(2,18)7-9-16/h4-5,10,18-19H,3,6-9H2,1-2H3
InChIKeyDASZHAVQLNKIHH-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone
CID 107406546
3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone
CID 107028893
(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone
CID 107408930
(3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107396054
(5-chloro-2-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115532894
(2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107036045
(2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406836
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 107406591
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406432
(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239
(2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 107030704

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone (CID 107408933) is (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone.
What is the SMILES notation for (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The canonical SMILES for (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone is Cc1ccc(S)cc1C(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The InChIKey is DASZHAVQLNKIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-4-5-12(19)10-13(11)14(17)16-8-3-6-15(2,18)7-9-16/h4-5,10,18-19H,3,6-9H2,1-2H3.
What are the key properties of (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone?
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone has a molecular weight of 279.40 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone is sourced from PubChem (CID 107408933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).