(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

C14H11ClF2N2S — CID 134374186

IUPAC(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESCc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1c(F)ccc(Cl)c1F)C2
InChIInChI=1S/C14H11ClF2N2S/c1-6-12-7-4-14(7,5-19(12)13(20)18-6)10-9(16)3-2-8(15)11(10)17/h2-3,7H,4-5H2,1H3,(H,18,20)/t7-,14-/m0/s1
InChIKeyPDXSUFRYAUIDJP-WJWGPLDTSA-N
MW312.77 g/mol
LogP4.22
Rot. Bonds1

About (2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (PubChem CID 134374186) has the molecular formula C14H11ClF2N2S and a molecular weight of 312.77 g/mol. Its IUPAC name is (2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.

Molecular Properties

Compound Name(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
PubChem CID134374186
Molecular FormulaC14H11ClF2N2S
Molecular Weight312.77 g/mol
Exact Mass312.03
IUPAC Name(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESCc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1c(F)ccc(Cl)c1F)C2
InChIInChI=1S/C14H11ClF2N2S/c1-6-12-7-4-14(7,5-19(12)13(20)18-6)10-9(16)3-2-8(15)11(10)17/h2-3,7H,4-5H2,1H3,(H,18,20)/t7-,14-/m0/s1
InChIKeyPDXSUFRYAUIDJP-WJWGPLDTSA-N
XLogP4.22
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The IUPAC name of (2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (CID 134374186) is (2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.
What is the SMILES notation for (2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The canonical SMILES for (2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is Cc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1c(F)ccc(Cl)c1F)C2.
What is the InChIKey of (2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The InChIKey is PDXSUFRYAUIDJP-WJWGPLDTSA-N. The full InChI is InChI=1S/C14H11ClF2N2S/c1-6-12-7-4-14(7,5-19(12)13(20)18-6)10-9(16)3-2-8(15)11(10)17/h2-3,7H,4-5H2,1H3,(H,18,20)/t7-,14-/m0/s1.
What are the key properties of (2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione has a molecular weight of 312.77 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(3-chloro-2,6-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is sourced from PubChem (CID 134374186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).