(1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane

C10H20N2S2 — CID 123136106

IUPAC(1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane
SMILESCCC(C)n1ccc(S(C)(C)SC)n1
InChIInChI=1S/C10H20N2S2/c1-6-9(2)12-8-7-10(11-12)14(4,5)13-3/h7-9H,6H2,1-5H3
InChIKeyIAIKQHRWHNZATR-UHFFFAOYSA-N
MW232.42 g/mol
LogP3.56
Rot. Bonds4

About (1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane

(1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane (PubChem CID 123136106) has the molecular formula C10H20N2S2 and a molecular weight of 232.42 g/mol. Its IUPAC name is (1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane.

Molecular Properties

Compound Name(1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane
PubChem CID123136106
Molecular FormulaC10H20N2S2
Molecular Weight232.42 g/mol
Exact Mass232.11
IUPAC Name(1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane
SMILESCCC(C)n1ccc(S(C)(C)SC)n1
InChIInChI=1S/C10H20N2S2/c1-6-9(2)12-8-7-10(11-12)14(4,5)13-3/h7-9H,6H2,1-5H3
InChIKeyIAIKQHRWHNZATR-UHFFFAOYSA-N
XLogP3.56
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-3-propan-2-ylpyrazole
CID 66015540
1-[(2S)-butan-2-yl]pyrazol-3-amine
CID 28841775
1-(1-butan-2-ylpyrazol-3-yl)-3-methylsulfanylpropan-2-ol
CID 64785469
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
CID 64784588
3-(3-bromobutyl)-1-butan-2-ylpyrazole
CID 64779633
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone
CID 79107545
3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole
CID 64778850
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963
2-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]imidazol-4-yl]ethanamine
CID 79983158
1-(1-butan-2-ylpyrazol-3-yl)-3-ethylsulfanylpropan-2-ol
CID 65131163
1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde
CID 66407696
3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole
CID 64778961

Frequently Asked Questions

What is the IUPAC name of (1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane?
The IUPAC name of (1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane (CID 123136106) is (1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane.
What is the SMILES notation for (1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane?
The canonical SMILES for (1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane is CCC(C)n1ccc(S(C)(C)SC)n1.
What is the InChIKey of (1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane?
The InChIKey is IAIKQHRWHNZATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S2/c1-6-9(2)12-8-7-10(11-12)14(4,5)13-3/h7-9H,6H2,1-5H3.
What are the key properties of (1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane?
(1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane has a molecular weight of 232.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butan-2-ylpyrazol-3-yl)-dimethyl-methylsulfanyl-λ4-sulfane is sourced from PubChem (CID 123136106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).