2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol

C9H17NS — CID 103073313

IUPAC2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CC1CC1
InChIInChI=1S/C9H17NS/c1-8(7-11)5-10(2)6-9-3-4-9/h9,11H,1,3-7H2,2H3
InChIKeyNRKFYBYNIIKNJL-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.81
Rot. Bonds5

About 2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol

2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073313) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073313
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CC1CC1
InChIInChI=1S/C9H17NS/c1-8(7-11)5-10(2)6-9-3-4-9/h9,11H,1,3-7H2,2H3
InChIKeyNRKFYBYNIIKNJL-UHFFFAOYSA-N
XLogP1.81
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.81
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-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol (CID 103073313) is 2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(C)CC1CC1.
What is the InChIKey of 2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is NRKFYBYNIIKNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-8(7-11)5-10(2)6-9-3-4-9/h9,11H,1,3-7H2,2H3.
What are the key properties of 2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol?
2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 171.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).