(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone

C14H19NO2S — CID 107408930

IUPAC(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(S)cc2)CC1
InChIInChI=1S/C14H19NO2S/c1-14(17)7-2-9-15(10-8-14)13(16)11-3-5-12(18)6-4-11/h3-6,17-18H,2,7-10H2,1H3
InChIKeyRLTNXTZCJPYJHF-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.35
Rot. Bonds1

About (4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone

(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone (PubChem CID 107408930) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is (4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone
PubChem CID107408930
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(S)cc2)CC1
InChIInChI=1S/C14H19NO2S/c1-14(17)7-2-9-15(10-8-14)13(16)11-3-5-12(18)6-4-11/h3-6,17-18H,2,7-10H2,1H3
InChIKeyRLTNXTZCJPYJHF-UHFFFAOYSA-N
XLogP2.35
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.35
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

(3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone
CID 107036053
[4-(aminomethyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403497
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107408933
(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone
CID 107405992
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 107406591
(4-tert-butylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706809
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404892
[4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407258
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(methylamino)phenyl]methanone
CID 81109311

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone?
The IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone (CID 107408930) is (4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone.
What is the SMILES notation for (4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone?
The canonical SMILES for (4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone is CC1(O)CCCN(C(=O)c2ccc(S)cc2)CC1.
What is the InChIKey of (4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone?
The InChIKey is RLTNXTZCJPYJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-14(17)7-2-9-15(10-8-14)13(16)11-3-5-12(18)6-4-11/h3-6,17-18H,2,7-10H2,1H3.
What are the key properties of (4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone?
(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone has a molecular weight of 265.38 g/mol, XLogP of 2.35, 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)-(4-sulfanylphenyl)methanone is sourced from PubChem (CID 107408930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).