(4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone

C16H22FNOS — CID 107030669

IUPAC(4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
SMILESCC(C)C1CCCN(C(=O)c2ccc(F)c(S)c2)CC1
InChIInChI=1S/C16H22FNOS/c1-11(2)12-4-3-8-18(9-7-12)16(19)13-5-6-14(17)15(20)10-13/h5-6,10-12,20H,3-4,7-9H2,1-2H3
InChIKeyBVQIUVXKVXFLGC-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.01
Rot. Bonds2

About (4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone

(4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone (PubChem CID 107030669) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is (4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
PubChem CID107030669
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name(4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
SMILESCC(C)C1CCCN(C(=O)c2ccc(F)c(S)c2)CC1
InChIInChI=1S/C16H22FNOS/c1-11(2)12-4-3-8-18(9-7-12)16(19)13-5-6-14(17)15(20)10-13/h5-6,10-12,20H,3-4,7-9H2,1-2H3
InChIKeyBVQIUVXKVXFLGC-UHFFFAOYSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.01
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-fluoro-3-sulfanylphenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 107037232
(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 103707510
(4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 119787850
(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027839
(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 107028932
(4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 104782972
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate
CID 107034377
(2-cyclopentylpyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027342
[4-(1-aminoethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone;hydrochloride
CID 119519504
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
(4-fluoro-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 164882454

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone?
The IUPAC name of (4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone (CID 107030669) is (4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone.
What is the SMILES notation for (4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone?
The canonical SMILES for (4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone is CC(C)C1CCCN(C(=O)c2ccc(F)c(S)c2)CC1.
What is the InChIKey of (4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone?
The InChIKey is BVQIUVXKVXFLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-11(2)12-4-3-8-18(9-7-12)16(19)13-5-6-14(17)15(20)10-13/h5-6,10-12,20H,3-4,7-9H2,1-2H3.
What are the key properties of (4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone?
(4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone has a molecular weight of 295.42 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone is sourced from PubChem (CID 107030669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).