4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane

C13H29NS — CID 145357026

IUPAC4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane
SMILESC=C(CC(CC)CS)NC(C)(C)C.CC
InChIInChI=1S/C11H23NS.C2H6/c1-6-10(8-13)7-9(2)12-11(3,4)5;1-2/h10,12-13H,2,6-8H2,1,3-5H3;1-2H3
InChIKeyBXPJSCIKLRTQQK-UHFFFAOYSA-N
MW231.45 g/mol
LogP4.26
Rot. Bonds5

About 4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane

4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane (PubChem CID 145357026) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is 4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane.

Molecular Properties

Compound Name4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane
PubChem CID145357026
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC Name4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane
SMILESC=C(CC(CC)CS)NC(C)(C)C.CC
InChIInChI=1S/C11H23NS.C2H6/c1-6-10(8-13)7-9(2)12-11(3,4)5;1-2/h10,12-13H,2,6-8H2,1,3-5H3;1-2H3
InChIKeyBXPJSCIKLRTQQK-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane?
The IUPAC name of 4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane (CID 145357026) is 4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane.
What is the SMILES notation for 4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane?
The canonical SMILES for 4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane is C=C(CC(CC)CS)NC(C)(C)C.CC.
What is the InChIKey of 4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane?
The InChIKey is BXPJSCIKLRTQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS.C2H6/c1-6-10(8-13)7-9(2)12-11(3,4)5;1-2/h10,12-13H,2,6-8H2,1,3-5H3;1-2H3.
What are the key properties of 4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane?
4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane has a molecular weight of 231.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-2-ethylpent-4-ene-1-thiol;ethane is sourced from PubChem (CID 145357026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).