(Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol

C13H25NS — CID 130244098

IUPAC(Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol
SMILESC=C(CC)C(C)/C(=C\S)CCNCCC
InChIInChI=1S/C13H25NS/c1-5-8-14-9-7-13(10-15)12(4)11(3)6-2/h10,12,14-15H,3,5-9H2,1-2,4H3/b13-10-
InChIKeyDFOGETSIJCUJQJ-RAXLEYEMSA-N
MW227.42 g/mol
LogP3.79
Rot. Bonds8

About (Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol

(Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol (PubChem CID 130244098) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is (Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol.

Molecular Properties

Compound Name(Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol
PubChem CID130244098
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name(Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol
SMILESC=C(CC)C(C)/C(=C\S)CCNCCC
InChIInChI=1S/C13H25NS/c1-5-8-14-9-7-13(10-15)12(4)11(3)6-2/h10,12,14-15H,3,5-9H2,1-2,4H3/b13-10-
InChIKeyDFOGETSIJCUJQJ-RAXLEYEMSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Ethylaminomethyl)hex-5-ene-2-thiol
CID 123443695
7-(3-Methylhexan-2-ylamino)-5-methylideneheptane-1-thiol
CID 131995955
4-ethyl-5-methyl-N-(2-methylbutyl)hex-5-en-1-amine
CID 134419551
2-[[3-Methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol
CID 137467601
(2,6-Dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol
CID 138564200
N-methyl-4-methylidene-3-propylhexan-1-amine
CID 138747431
4-Methyl-1-(methylamino)hex-5-ene-1-thiol;nonane
CID 144201236
(4R)-N,4-diethyl-7-methyloct-7-en-1-amine
CID 144585120
N-ethyl-5,6-dimethylhept-6-en-1-amine
CID 155198901
4-[2-[5-(Methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol
CID 155743328
N,3-dimethyl-4-methylideneheptan-1-amine
CID 156035204
2-(3-Methylbut-1-en-2-yl)pyrrolidine-3-thiol
CID 156255826

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol?
The IUPAC name of (Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol (CID 130244098) is (Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol.
What is the SMILES notation for (Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol?
The canonical SMILES for (Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol is C=C(CC)C(C)/C(=C\S)CCNCCC.
What is the InChIKey of (Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol?
The InChIKey is DFOGETSIJCUJQJ-RAXLEYEMSA-N. The full InChI is InChI=1S/C13H25NS/c1-5-8-14-9-7-13(10-15)12(4)11(3)6-2/h10,12,14-15H,3,5-9H2,1-2,4H3/b13-10-.
What are the key properties of (Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol?
(Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol has a molecular weight of 227.42 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol is sourced from PubChem (CID 130244098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).