S-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate

C21H26F2NO4PS2 — CID 169171026

IUPACS-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOP(OCCS)C(F)(F)c1ccc2ccc(C(N)=O)cc2c1
InChIInChI=1S/C21H26F2NO4PS2/c1-20(2,3)19(26)31-11-9-28-29(27-8-10-30)21(22,23)17-7-6-14-4-5-15(18(24)25)12-16(14)13-17/h4-7,12-13,30H,8-11H2,1-3H3,(H2,24,25)
InChIKeyMNJLAEVRGWLFPE-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.57
Rot. Bonds10

About S-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 169171026) has the molecular formula C21H26F2NO4PS2 and a molecular weight of 489.55 g/mol. Its IUPAC name is S-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID169171026
Molecular FormulaC21H26F2NO4PS2
Molecular Weight489.55 g/mol
Exact Mass489.10
IUPAC NameS-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOP(OCCS)C(F)(F)c1ccc2ccc(C(N)=O)cc2c1
InChIInChI=1S/C21H26F2NO4PS2/c1-20(2,3)19(26)31-11-9-28-29(27-8-10-30)21(22,23)17-7-6-14-4-5-15(18(24)25)12-16(14)13-17/h4-7,12-13,30H,8-11H2,1-3H3,(H2,24,25)
InChIKeyMNJLAEVRGWLFPE-UHFFFAOYSA-N
XLogP5.57
TPSA78.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate (CID 169171026) is S-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOP(OCCS)C(F)(F)c1ccc2ccc(C(N)=O)cc2c1.
What is the InChIKey of S-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is MNJLAEVRGWLFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2NO4PS2/c1-20(2,3)19(26)31-11-9-28-29(27-8-10-30)21(22,23)17-7-6-14-4-5-15(18(24)25)12-16(14)13-17/h4-7,12-13,30H,8-11H2,1-3H3,(H2,24,25).
What are the key properties of S-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 489.55 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]-(2-sulfanylethoxy)phosphanyl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 169171026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).