(Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol

C11H17NS2 — CID 163881730

IUPAC(Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol
SMILESCC1CC=CC(C(C)S/C=C\CS)=N1
InChIInChI=1S/C11H17NS2/c1-9-5-3-6-11(12-9)10(2)14-8-4-7-13/h3-4,6,8-10,13H,5,7H2,1-2H3/b8-4-
InChIKeyPTUOLJRPTFDITF-YWEYNIOJSA-N
MW227.40 g/mol
LogP3.34
Rot. Bonds4

About (Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol

(Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol (PubChem CID 163881730) has the molecular formula C11H17NS2 and a molecular weight of 227.40 g/mol. Its IUPAC name is (Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name(Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol
PubChem CID163881730
Molecular FormulaC11H17NS2
Molecular Weight227.40 g/mol
Exact Mass227.08
IUPAC Name(Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol
SMILESCC1CC=CC(C(C)S/C=C\CS)=N1
InChIInChI=1S/C11H17NS2/c1-9-5-3-6-11(12-9)10(2)14-8-4-7-13/h3-4,6,8-10,13H,5,7H2,1-2H3/b8-4-
InChIKeyPTUOLJRPTFDITF-YWEYNIOJSA-N
XLogP3.34
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-methyl-2-methylsulfanylhept-4-en-3-imine
CID 90914787
6-(3-Methylsulfanylpropyl)-2,3-dihydropyridine
CID 89244056
1,1-dimethyl-N-propyl-2,3-dihydrothiopyran-4-imine
CID 123231255
3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol
CID 123251752
(E)-6-ethylsulfanyl-N-methylhept-3-en-2-imine
CID 139378591
(6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine
CID 139572395
ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane
CID 142047901
(4Z)-N-ethyl-1-methylsulfanylhepta-4,6-dien-3-imine
CID 144752184
6-(2,3-Dihydrothiophen-2-yl)-2,3-dihydropyridine
CID 155216911
(E)-6-ethylsulfanyl-N-propan-2-ylhept-3-en-2-imine
CID 165372336
(Z)-3-ethyliminohex-4-ene-1-thiol
CID 166091856
2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine
CID 142047902

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol?
The IUPAC name of (Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol (CID 163881730) is (Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol.
What is the SMILES notation for (Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol?
The canonical SMILES for (Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol is CC1CC=CC(C(C)S/C=C\CS)=N1.
What is the InChIKey of (Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol?
The InChIKey is PTUOLJRPTFDITF-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H17NS2/c1-9-5-3-6-11(12-9)10(2)14-8-4-7-13/h3-4,6,8-10,13H,5,7H2,1-2H3/b8-4-.
What are the key properties of (Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol?
(Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol has a molecular weight of 227.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol is sourced from PubChem (CID 163881730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).