2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol

C12H23NS — CID 166830301

IUPAC2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol
SMILESC=C(CS)N(CCC)CC(C)C=CC
InChIInChI=1S/C12H23NS/c1-5-7-11(3)9-13(8-6-2)12(4)10-14/h5,7,11,14H,4,6,8-10H2,1-3H3
InChIKeySADYLYBQYBWDDB-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.35
Rot. Bonds7

About 2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol

2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol (PubChem CID 166830301) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol
PubChem CID166830301
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol
SMILESC=C(CS)N(CCC)CC(C)C=CC
InChIInChI=1S/C12H23NS/c1-5-7-11(3)9-13(8-6-2)12(4)10-14/h5,7,11,14H,4,6,8-10H2,1-3H3
InChIKeySADYLYBQYBWDDB-UHFFFAOYSA-N
XLogP3.35
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol?
The IUPAC name of 2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol (CID 166830301) is 2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol?
The canonical SMILES for 2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol is C=C(CS)N(CCC)CC(C)C=CC.
What is the InChIKey of 2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol?
The InChIKey is SADYLYBQYBWDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-5-7-11(3)9-13(8-6-2)12(4)10-14/h5,7,11,14H,4,6,8-10H2,1-3H3.
What are the key properties of 2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol?
2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol has a molecular weight of 213.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol is sourced from PubChem (CID 166830301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).