1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol

C11H21NS — CID 153380101

IUPAC1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol
SMILESC=C(CC(C)(C)C)N1CCC(S)C1
InChIInChI=1S/C11H21NS/c1-9(7-11(2,3)4)12-6-5-10(13)8-12/h10,13H,1,5-8H2,2-4H3
InChIKeyZKXFIVVABHAGTK-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.94
Rot. Bonds2

About 1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol

1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol (PubChem CID 153380101) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol.

Molecular Properties

Compound Name1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol
PubChem CID153380101
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol
SMILESC=C(CC(C)(C)C)N1CCC(S)C1
InChIInChI=1S/C11H21NS/c1-9(7-11(2,3)4)12-6-5-10(13)8-12/h10,13H,1,5-8H2,2-4H3
InChIKeyZKXFIVVABHAGTK-UHFFFAOYSA-N
XLogP2.94
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol?
The IUPAC name of 1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol (CID 153380101) is 1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol.
What is the SMILES notation for 1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol?
The canonical SMILES for 1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol is C=C(CC(C)(C)C)N1CCC(S)C1.
What is the InChIKey of 1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol?
The InChIKey is ZKXFIVVABHAGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-9(7-11(2,3)4)12-6-5-10(13)8-12/h10,13H,1,5-8H2,2-4H3.
What are the key properties of 1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol?
1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol has a molecular weight of 199.36 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpent-1-en-2-yl)pyrrolidine-3-thiol is sourced from PubChem (CID 153380101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).