4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane]

C14H23N2S+ — CID 6922193

IUPAC4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane]
SMILESCSC1=NC2(CCCCC2)[NH2+]C2=C1CCCC2
InChIInChI=1S/C14H22N2S/c1-17-13-11-7-3-4-8-12(11)15-14(16-13)9-5-2-6-10-14/h15H,2-10H2,1H3/p+1
InChIKeyOBYIUSUDAJJNSE-UHFFFAOYSA-O
MW251.42 g/mol
LogP2.81
Rot. Bonds

About 4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane]

4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane] (PubChem CID 6922193) has the molecular formula C14H23N2S+ and a molecular weight of 251.42 g/mol. Its IUPAC name is 4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane].

Molecular Properties

Compound Name4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane]
PubChem CID6922193
Molecular FormulaC14H23N2S+
Molecular Weight251.42 g/mol
Exact Mass251.16
IUPAC Name4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane]
SMILESCSC1=NC2(CCCCC2)[NH2+]C2=C1CCCC2
InChIInChI=1S/C14H22N2S/c1-17-13-11-7-3-4-8-12(11)15-14(16-13)9-5-2-6-10-14/h15H,2-10H2,1H3/p+1
InChIKeyOBYIUSUDAJJNSE-UHFFFAOYSA-O
XLogP2.81
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane]?
The IUPAC name of 4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane] (CID 6922193) is 4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane].
What is the SMILES notation for 4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane]?
The canonical SMILES for 4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane] is CSC1=NC2(CCCCC2)[NH2+]C2=C1CCCC2.
What is the InChIKey of 4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane]?
The InChIKey is OBYIUSUDAJJNSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N2S/c1-17-13-11-7-3-4-8-12(11)15-14(16-13)9-5-2-6-10-14/h15H,2-10H2,1H3/p+1.
What are the key properties of 4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane]?
4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane] has a molecular weight of 251.42 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylspiro[5,6,7,8-tetrahydro-1H-quinazolin-1-ium-2,1'-cyclohexane] is sourced from PubChem (CID 6922193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).