(4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone

C14H18FN2OS+ — CID 7235012

IUPAC(4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCSC12CC[NH2+]CC2
InChIInChI=1S/C14H17FN2OS/c15-12-3-1-11(2-4-12)13(18)17-9-10-19-14(17)5-7-16-8-6-14/h1-4,16H,5-10H2/p+1
InChIKeyWSGGCIANQJVNAO-UHFFFAOYSA-O
MW281.38 g/mol
LogP1.07
Rot. Bonds1

About (4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone

(4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone (PubChem CID 7235012) has the molecular formula C14H18FN2OS+ and a molecular weight of 281.38 g/mol. Its IUPAC name is (4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone
PubChem CID7235012
Molecular FormulaC14H18FN2OS+
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCSC12CC[NH2+]CC2
InChIInChI=1S/C14H17FN2OS/c15-12-3-1-11(2-4-12)13(18)17-9-10-19-14(17)5-7-16-8-6-14/h1-4,16H,5-10H2/p+1
InChIKeyWSGGCIANQJVNAO-UHFFFAOYSA-O
XLogP1.07
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
CID 3970774
(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3920651
(2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone
CID 7231250
(4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4551936
1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 42773806
N-butyl-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4527449
4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3881724
[4-(2,2-dimethyl-1,3-thiazolidine-3-carbonyl)phenyl]-(2,2-dimethyl-1,3-thiazolidin-3-yl)methanone
CID 67892591
1-[8-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-methylbutan-1-one
CID 3911239
N-(2,4-difluorophenyl)-4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3351880
N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773855
[8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone
CID 4211186

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone (CID 7235012) is (4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone is O=C(c1ccc(F)cc1)N1CCSC12CC[NH2+]CC2.
What is the InChIKey of (4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone?
The InChIKey is WSGGCIANQJVNAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17FN2OS/c15-12-3-1-11(2-4-12)13(18)17-9-10-19-14(17)5-7-16-8-6-14/h1-4,16H,5-10H2/p+1.
What are the key properties of (4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone?
(4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone has a molecular weight of 281.38 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone is sourced from PubChem (CID 7235012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).