piperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid

C13H23F3N2O3S3 — CID 155514102

IUPACpiperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid
SMILESCS(=O)CCCCNC(=S)SC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2OS3.C2HF3O2/c1-17(14)9-3-2-6-13-11(15)16-10-4-7-12-8-5-10;3-2(4,5)1(6)7/h10,12H,2-9H2,1H3,(H,13,15);(H,6,7)
InChIKeyMOPCMISSRVOZBJ-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.14
Rot. Bonds6

About piperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid

piperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid (PubChem CID 155514102) has the molecular formula C13H23F3N2O3S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is piperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepiperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid
PubChem CID155514102
Molecular FormulaC13H23F3N2O3S3
Molecular Weight408.53 g/mol
Exact Mass408.08
IUPAC Namepiperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid
SMILESCS(=O)CCCCNC(=S)SC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2OS3.C2HF3O2/c1-17(14)9-3-2-6-13-11(15)16-10-4-7-12-8-5-10;3-2(4,5)1(6)7/h10,12H,2-9H2,1H3,(H,13,15);(H,6,7)
InChIKeyMOPCMISSRVOZBJ-UHFFFAOYSA-N
XLogP2.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid?
The IUPAC name of piperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid (CID 155514102) is piperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for piperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for piperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid is CS(=O)CCCCNC(=S)SC1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of piperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid?
The InChIKey is MOPCMISSRVOZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS3.C2HF3O2/c1-17(14)9-3-2-6-13-11(15)16-10-4-7-12-8-5-10;3-2(4,5)1(6)7/h10,12H,2-9H2,1H3,(H,13,15);(H,6,7).
What are the key properties of piperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid?
piperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid has a molecular weight of 408.53 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl N-(4-methylsulfinylbutyl)carbamodithioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155514102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).