2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile

C20H17FN2S — CID 10314964

IUPAC2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)cc1F
InChIInChI=1S/C20H17FN2S/c21-17-11-14(4-5-15(17)12-22)13-6-7-18-16(10-13)20(19(24)23-18)8-2-1-3-9-20/h4-7,10-11H,1-3,8-9H2,(H,23,24)
InChIKeyBBQLLNLMPVPNNO-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.32
Rot. Bonds1

About 2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile

2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile (PubChem CID 10314964) has the molecular formula C20H17FN2S and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile
PubChem CID10314964
Molecular FormulaC20H17FN2S
Molecular Weight336.44 g/mol
Exact Mass336.11
IUPAC Name2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)cc1F
InChIInChI=1S/C20H17FN2S/c21-17-11-14(4-5-15(17)12-22)13-6-7-18-16(10-13)20(19(24)23-18)8-2-1-3-9-20/h4-7,10-11H,1-3,8-9H2,(H,23,24)
InChIKeyBBQLLNLMPVPNNO-UHFFFAOYSA-N
XLogP5.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile (CID 10314964) is 2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile is N#Cc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)cc1F.
What is the InChIKey of 2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile?
The InChIKey is BBQLLNLMPVPNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2S/c21-17-11-14(4-5-15(17)12-22)13-6-7-18-16(10-13)20(19(24)23-18)8-2-1-3-9-20/h4-7,10-11H,1-3,8-9H2,(H,23,24).
What are the key properties of 2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile?
2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile has a molecular weight of 336.44 g/mol, XLogP of 5.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile is sourced from PubChem (CID 10314964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).