1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole

C8H14N2S2 — CID 135280626

IUPAC1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole
SMILESCSSCn1ccc(C(C)C)n1
InChIInChI=1S/C8H14N2S2/c1-7(2)8-4-5-10(9-8)6-12-11-3/h4-5,7H,6H2,1-3H3
InChIKeyKXOWIZJZQZNOQS-UHFFFAOYSA-N
MW202.35 g/mol
LogP2.98
Rot. Bonds4

About 1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole

1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole (PubChem CID 135280626) has the molecular formula C8H14N2S2 and a molecular weight of 202.35 g/mol. Its IUPAC name is 1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole
PubChem CID135280626
Molecular FormulaC8H14N2S2
Molecular Weight202.35 g/mol
Exact Mass202.06
IUPAC Name1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole
SMILESCSSCn1ccc(C(C)C)n1
InChIInChI=1S/C8H14N2S2/c1-7(2)8-4-5-10(9-8)6-12-11-3/h4-5,7H,6H2,1-3H3
InChIKeyKXOWIZJZQZNOQS-UHFFFAOYSA-N
XLogP2.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-ethyl-3-propan-2-ylpyrazole
CID 143299826
1-hexyl-3-propan-2-ylpyrazole
CID 122705458
1-(3-methoxypropyl)-3-propan-2-ylpyrazole
CID 129255782
1-(difluoromethyl)-3-propan-2-ylpyrazole;1-ethyl-3-propan-2-ylpyrazole
CID 169237555
1-(3-phenylpropyl)-3-propan-2-ylpyrazole
CID 66014343
N-cyclopropyl-2-(3-propan-2-ylpyrazol-1-yl)acetamide
CID 71846689
1-morpholin-4-yl-2-(3-propan-2-ylpyrazol-1-yl)ethanone
CID 97243102
1-(difluoromethyl)-2-[(3-propan-2-ylpyrazol-1-yl)methyl]imidazole
CID 71909756
1-butan-2-yl-3-propan-2-ylpyrazole
CID 66015540
1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole
CID 163384455
[2-(3-propan-2-ylpyrazol-1-yl)-4-pyridinyl]methanol
CID 62491929
(1R)-1-(1-ethylpyrazol-3-yl)propane-1,3-diol
CID 129418649

Frequently Asked Questions

What is the IUPAC name of 1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole?
The IUPAC name of 1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole (CID 135280626) is 1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole.
What is the SMILES notation for 1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole?
The canonical SMILES for 1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole is CSSCn1ccc(C(C)C)n1.
What is the InChIKey of 1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole?
The InChIKey is KXOWIZJZQZNOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S2/c1-7(2)8-4-5-10(9-8)6-12-11-3/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole?
1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole has a molecular weight of 202.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(methyldisulfanyl)methyl]-3-propan-2-ylpyrazole is sourced from PubChem (CID 135280626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).