(Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile

C12H18N2S — CID 167118586

IUPAC(Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile
SMILESC/C=C(/CC#N)SC1=C(C)CCN(C)C1
InChIInChI=1S/C12H18N2S/c1-4-11(5-7-13)15-12-9-14(3)8-6-10(12)2/h4H,5-6,8-9H2,1-3H3/b11-4-
InChIKeyWURKSYFCDZPMDX-WCIBSUBMSA-N
MW222.36 g/mol
LogP3.15
Rot. Bonds3

About (Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile

(Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile (PubChem CID 167118586) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is (Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile.

Molecular Properties

Compound Name(Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile
PubChem CID167118586
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name(Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile
SMILESC/C=C(/CC#N)SC1=C(C)CCN(C)C1
InChIInChI=1S/C12H18N2S/c1-4-11(5-7-13)15-12-9-14(3)8-6-10(12)2/h4H,5-6,8-9H2,1-3H3/b11-4-
InChIKeyWURKSYFCDZPMDX-WCIBSUBMSA-N
XLogP3.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile?
The IUPAC name of (Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile (CID 167118586) is (Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile.
What is the SMILES notation for (Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile?
The canonical SMILES for (Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile is C/C=C(/CC#N)SC1=C(C)CCN(C)C1.
What is the InChIKey of (Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile?
The InChIKey is WURKSYFCDZPMDX-WCIBSUBMSA-N. The full InChI is InChI=1S/C12H18N2S/c1-4-11(5-7-13)15-12-9-14(3)8-6-10(12)2/h4H,5-6,8-9H2,1-3H3/b11-4-.
What are the key properties of (Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile?
(Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile has a molecular weight of 222.36 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)sulfanyl]pent-3-enenitrile is sourced from PubChem (CID 167118586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).