(2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione

C12H19NS — CID 12624379

IUPAC(2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione
SMILESC=CCC/C(C)=C/C(=S)N1CCCC1
InChIInChI=1S/C12H19NS/c1-3-4-7-11(2)10-12(14)13-8-5-6-9-13/h3,10H,1,4-9H2,2H3/b11-10+
InChIKeyXWCZNDHFVGPOEY-ZHACJKMWSA-N
MW209.36 g/mol
LogP3.32
Rot. Bonds4

About (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione

(2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione (PubChem CID 12624379) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione.

Molecular Properties

Compound Name(2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione
PubChem CID12624379
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name(2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione
SMILESC=CCC/C(C)=C/C(=S)N1CCCC1
InChIInChI=1S/C12H19NS/c1-3-4-7-11(2)10-12(14)13-8-5-6-9-13/h3,10H,1,4-9H2,2H3/b11-10+
InChIKeyXWCZNDHFVGPOEY-ZHACJKMWSA-N
XLogP3.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-piperidin-1-ylprop-2-ene-1-thione
CID 167111795
ethane;1-piperidin-1-ylpent-4-en-1-one
CID 144506821
5-methylhepta-1,5-diene
CID 54049787
ethane;(5Z)-5-methylhepta-1,5-diene
CID 142997772
1-[(3E,5E)-6-methylnona-3,5-dien-4-yl]pyrrolidine
CID 5373916
ethane;(5Z)-5-methylocta-1,5-diene
CID 155705867
N-(2-piperidin-1-ylethyl)pent-4-enethioamide
CID 88620028
ethyl (3R)-1-pent-4-enoylpiperidine-3-carboxylate
CID 81344595
(2E)-1-piperidin-1-ylhepta-2,6-dien-1-one
CID 90335627
1-[(3S)-3-hydroxypiperidin-1-yl]pent-4-en-1-one
CID 107224564
1-(azocan-1-yl)-2-but-3-enoxypropan-1-one
CID 86849553
(E)-3-(dimethylamino)-1-piperidin-1-ylprop-2-ene-1-thione
CID 15473911

Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione?
The IUPAC name of (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione (CID 12624379) is (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione.
What is the SMILES notation for (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione?
The canonical SMILES for (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione is C=CCC/C(C)=C/C(=S)N1CCCC1.
What is the InChIKey of (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione?
The InChIKey is XWCZNDHFVGPOEY-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H19NS/c1-3-4-7-11(2)10-12(14)13-8-5-6-9-13/h3,10H,1,4-9H2,2H3/b11-10+.
What are the key properties of (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione?
(2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione has a molecular weight of 209.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-1-pyrrolidin-1-ylhepta-2,6-diene-1-thione is sourced from PubChem (CID 12624379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).