(4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone

C15H21NOS — CID 107030649

IUPAC(4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone
SMILESCCC1CCCN(C(=O)c2ccc(S)cc2)CC1
InChIInChI=1S/C15H21NOS/c1-2-12-4-3-10-16(11-9-12)15(17)13-5-7-14(18)8-6-13/h5-8,12,18H,2-4,9-11H2,1H3
InChIKeyYFFGDXQQCHFERG-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.63
Rot. Bonds2

About (4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone

(4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone (PubChem CID 107030649) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is (4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone
PubChem CID107030649
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name(4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone
SMILESCCC1CCCN(C(=O)c2ccc(S)cc2)CC1
InChIInChI=1S/C15H21NOS/c1-2-12-4-3-10-16(11-9-12)15(17)13-5-7-14(18)8-6-13/h5-8,12,18H,2-4,9-11H2,1H3
InChIKeyYFFGDXQQCHFERG-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylazepan-1-yl)-phenylmethanone
CID 23381477
[4-(ethylamino)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 62177623
4-(4-ethylazepane-1-carbonyl)-1H-pyridin-2-one
CID 103765578
(3-ethylpiperidin-1-yl)-(4-fluorophenyl)methanone
CID 23552313
5-(4-ethylazepane-1-carbonyl)furan-2-carboxylic acid
CID 75356033
[3-(diethylamino)pyrrolidin-1-yl]-(4-sulfanylphenyl)methanone
CID 107029366
(4-ethylpiperidin-1-yl)-(3-hydroxy-4-methylphenyl)methanone
CID 61421459
3-(4-ethylpiperidine-1-carbonyl)benzoic acid
CID 61421711
(2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone
CID 107030651
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
(3-amino-4-chlorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 54905693

Frequently Asked Questions

What is the IUPAC name of (4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone?
The IUPAC name of (4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone (CID 107030649) is (4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone.
What is the SMILES notation for (4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone?
The canonical SMILES for (4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone is CCC1CCCN(C(=O)c2ccc(S)cc2)CC1.
What is the InChIKey of (4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone?
The InChIKey is YFFGDXQQCHFERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-2-12-4-3-10-16(11-9-12)15(17)13-5-7-14(18)8-6-13/h5-8,12,18H,2-4,9-11H2,1H3.
What are the key properties of (4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone?
(4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone has a molecular weight of 263.41 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylazepan-1-yl)-(4-sulfanylphenyl)methanone is sourced from PubChem (CID 107030649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).