ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole

C19H25NS — CID 145390718

IUPACethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole
SMILESC=C1/C=C(C2C=C(C)C=N2)\C=C/S/C(C)=C1/C=C\C.CC
InChIInChI=1S/C17H19NS.C2H6/c1-5-6-16-13(3)10-15(7-8-19-14(16)4)17-9-12(2)11-18-17;1-2/h5-11,17H,3H2,1-2,4H3;1-2H3/b6-5-,8-7-,15-10+,16-14-;
InChIKeyFFCLBOFOOQILEO-SDUUMAQMSA-N
MW299.48 g/mol
LogP6.01
Rot. Bonds2

About ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole

ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole (PubChem CID 145390718) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole.

Molecular Properties

Compound Nameethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole
PubChem CID145390718
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC Nameethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole
SMILESC=C1/C=C(C2C=C(C)C=N2)\C=C/S/C(C)=C1/C=C\C.CC
InChIInChI=1S/C17H19NS.C2H6/c1-5-6-16-13(3)10-15(7-8-19-14(16)4)17-9-12(2)11-18-17;1-2/h5-11,17H,3H2,1-2,4H3;1-2H3/b6-5-,8-7-,15-10+,16-14-;
InChIKeyFFCLBOFOOQILEO-SDUUMAQMSA-N
XLogP6.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole with MolForge

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Related Compounds

6-Methyl-3a,7a-dihydrothieno[3,2-b]pyridine
CID 57585669
ethane;3-[(Z)-1-ethenylsulfanylprop-1-enyl]-2H-pyrrole
CID 143157875
Ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine
CID 143533132
8-[(3Z,5Z)-3,6,7-trimethylocta-1,3,5-trienyl]sulfanyl-9aH-cyclohepta[b]pyridine
CID 146321672
4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole
CID 145390719

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole?
The IUPAC name of ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole (CID 145390718) is ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole.
What is the SMILES notation for ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole?
The canonical SMILES for ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole is C=C1/C=C(C2C=C(C)C=N2)\C=C/S/C(C)=C1/C=C\C.CC.
What is the InChIKey of ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole?
The InChIKey is FFCLBOFOOQILEO-SDUUMAQMSA-N. The full InChI is InChI=1S/C17H19NS.C2H6/c1-5-6-16-13(3)10-15(7-8-19-14(16)4)17-9-12(2)11-18-17;1-2/h5-11,17H,3H2,1-2,4H3;1-2H3/b6-5-,8-7-,15-10+,16-14-;.
What are the key properties of ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole?
ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole has a molecular weight of 299.48 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-2-[(2Z,4E,7Z)-8-methyl-6-methylidene-7-[(Z)-prop-1-enyl]thiocin-4-yl]-2H-pyrrole is sourced from PubChem (CID 145390718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).