(4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

C14H12ClFN2S — CID 134374213

IUPAC(4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESCc1[nH]c(=S)n2c1C1C[C@]1(c1cc(Cl)ccc1F)C2
InChIInChI=1S/C14H12ClFN2S/c1-7-12-10-5-14(10,6-18(12)13(19)17-7)9-4-8(15)2-3-11(9)16/h2-4,10H,5-6H2,1H3,(H,17,19)/t10?,14-/m1/s1
InChIKeyHILSAVJVVUFILV-LNUXAPHWSA-N
MW294.78 g/mol
LogP4.09
Rot. Bonds1

About (4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

(4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (PubChem CID 134374213) has the molecular formula C14H12ClFN2S and a molecular weight of 294.78 g/mol. Its IUPAC name is (4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.

Molecular Properties

Compound Name(4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
PubChem CID134374213
Molecular FormulaC14H12ClFN2S
Molecular Weight294.78 g/mol
Exact Mass294.04
IUPAC Name(4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESCc1[nH]c(=S)n2c1C1C[C@]1(c1cc(Cl)ccc1F)C2
InChIInChI=1S/C14H12ClFN2S/c1-7-12-10-5-14(10,6-18(12)13(19)17-7)9-4-8(15)2-3-11(9)16/h2-4,10H,5-6H2,1H3,(H,17,19)/t10?,14-/m1/s1
InChIKeyHILSAVJVVUFILV-LNUXAPHWSA-N
XLogP4.09
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 134374013
(2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 146223595
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetamide
CID 138680729
(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-[2-(cyclopropylmethylamino)ethyl]-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 138680554
2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-1-piperidin-1-ylethanone
CID 139293461
2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-cyclohexylacetamide
CID 139293531
2-[(4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(oxan-4-yl)acetamide
CID 139293961
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxetan-3-yl)acetamide
CID 138682691
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 139293439
2-[(2R,4S)-4-(5-chloro-2-fluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 138682043
ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate
CID 138680513
2-[(4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N,N-dimethylacetamide
CID 139293570

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The IUPAC name of (4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (CID 134374213) is (4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.
What is the SMILES notation for (4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The canonical SMILES for (4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is Cc1[nH]c(=S)n2c1C1C[C@]1(c1cc(Cl)ccc1F)C2.
What is the InChIKey of (4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The InChIKey is HILSAVJVVUFILV-LNUXAPHWSA-N. The full InChI is InChI=1S/C14H12ClFN2S/c1-7-12-10-5-14(10,6-18(12)13(19)17-7)9-4-8(15)2-3-11(9)16/h2-4,10H,5-6H2,1H3,(H,17,19)/t10?,14-/m1/s1.
What are the key properties of (4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
(4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione has a molecular weight of 294.78 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is sourced from PubChem (CID 134374213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).