ethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol

C14H25NS — CID 143332855

IUPACethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol
SMILESC=CC=CC/C=C/C1=NCCC1.CC.CS
InChIInChI=1S/C11H15N.C2H6.CH4S/c1-2-3-4-5-6-8-11-9-7-10-12-11;2*1-2/h2-4,6,8H,1,5,7,9-10H2;1-2H3;2H,1H3/b4-3?,8-6+;;
InChIKeyWHBMJGDRUDPIDU-HTYHVNABSA-N
MW239.43 g/mol
LogP4.48
Rot. Bonds4

About ethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol

ethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol (PubChem CID 143332855) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is ethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol.

Molecular Properties

Compound Nameethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol
PubChem CID143332855
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Nameethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol
SMILESC=CC=CC/C=C/C1=NCCC1.CC.CS
InChIInChI=1S/C11H15N.C2H6.CH4S/c1-2-3-4-5-6-8-11-9-7-10-12-11;2*1-2/h2-4,6,8H,1,5,7,9-10H2;1-2H3;2H,1H3/b4-3?,8-6+;;
InChIKeyWHBMJGDRUDPIDU-HTYHVNABSA-N
XLogP4.48
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Nigrifactin
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3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol
CID 123251752
ethane;(5Z)-N-ethylocta-5,7-dien-4-imine
CID 144693493
(5Z)-N-ethylocta-5,7-dien-4-imine
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5-[(E)-But-1-enyl]-3,4-dihydro-2H-pyrrole
CID 15937499
(3Z,5E)-7-methyliminodeca-1,3,5-triene-4-thiol
CID 142918247
5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole
CID 143332856

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol?
The IUPAC name of ethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol (CID 143332855) is ethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol.
What is the SMILES notation for ethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol?
The canonical SMILES for ethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol is C=CC=CC/C=C/C1=NCCC1.CC.CS.
What is the InChIKey of ethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol?
The InChIKey is WHBMJGDRUDPIDU-HTYHVNABSA-N. The full InChI is InChI=1S/C11H15N.C2H6.CH4S/c1-2-3-4-5-6-8-11-9-7-10-12-11;2*1-2/h2-4,6,8H,1,5,7,9-10H2;1-2H3;2H,1H3/b4-3?,8-6+;;.
What are the key properties of ethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol?
ethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol has a molecular weight of 239.43 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol is sourced from PubChem (CID 143332855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).