2-methyl-6-(propylamino)hept-6-ene-2-thiol

C11H23NS — CID 166830945

IUPAC2-methyl-6-(propylamino)hept-6-ene-2-thiol
SMILESC=C(CCCC(C)(C)S)NCCC
InChIInChI=1S/C11H23NS/c1-5-9-12-10(2)7-6-8-11(3,4)13/h12-13H,2,5-9H2,1,3-4H3
InChIKeySEHOUYDKIKDDCJ-UHFFFAOYSA-N
MW201.38 g/mol
LogP3.38
Rot. Bonds7

About 2-methyl-6-(propylamino)hept-6-ene-2-thiol

2-methyl-6-(propylamino)hept-6-ene-2-thiol (PubChem CID 166830945) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 2-methyl-6-(propylamino)hept-6-ene-2-thiol.

Molecular Properties

Compound Name2-methyl-6-(propylamino)hept-6-ene-2-thiol
PubChem CID166830945
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name2-methyl-6-(propylamino)hept-6-ene-2-thiol
SMILESC=C(CCCC(C)(C)S)NCCC
InChIInChI=1S/C11H23NS/c1-5-9-12-10(2)7-6-8-11(3,4)13/h12-13H,2,5-9H2,1,3-4H3
InChIKeySEHOUYDKIKDDCJ-UHFFFAOYSA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.38
H-Bond Donors ≤ 52
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 2-methyl-6-(propylamino)hept-6-ene-2-thiol?
The IUPAC name of 2-methyl-6-(propylamino)hept-6-ene-2-thiol (CID 166830945) is 2-methyl-6-(propylamino)hept-6-ene-2-thiol.
What is the SMILES notation for 2-methyl-6-(propylamino)hept-6-ene-2-thiol?
The canonical SMILES for 2-methyl-6-(propylamino)hept-6-ene-2-thiol is C=C(CCCC(C)(C)S)NCCC.
What is the InChIKey of 2-methyl-6-(propylamino)hept-6-ene-2-thiol?
The InChIKey is SEHOUYDKIKDDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-5-9-12-10(2)7-6-8-11(3,4)13/h12-13H,2,5-9H2,1,3-4H3.
What are the key properties of 2-methyl-6-(propylamino)hept-6-ene-2-thiol?
2-methyl-6-(propylamino)hept-6-ene-2-thiol has a molecular weight of 201.38 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(propylamino)hept-6-ene-2-thiol is sourced from PubChem (CID 166830945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).