6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione

C31H44S — CID 142110070

IUPAC6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione
SMILESC=CCCC(C(=C)CC=C)C(CC(=S)C(C)C1Cc2ccccc2C1)C1C(CC)C1(C)C
InChIInChI=1S/C31H44S/c1-8-11-17-26(21(4)14-9-2)27(30-28(10-3)31(30,6)7)20-29(32)22(5)25-18-23-15-12-13-16-24(23)19-25/h8-9,12-13,15-16,22,25-28,30H,1-2,4,10-11,14,17-20H2,3,5-7H3
InChIKeyWKMLFGXHXLTTNG-UHFFFAOYSA-N
MW448.76 g/mol
LogP8.81
Rot. Bonds13

About 6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione

6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione (PubChem CID 142110070) has the molecular formula C31H44S and a molecular weight of 448.76 g/mol. Its IUPAC name is 6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione.

Molecular Properties

Compound Name6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione
PubChem CID142110070
Molecular FormulaC31H44S
Molecular Weight448.76 g/mol
Exact Mass448.32
IUPAC Name6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione
SMILESC=CCCC(C(=C)CC=C)C(CC(=S)C(C)C1Cc2ccccc2C1)C1C(CC)C1(C)C
InChIInChI=1S/C31H44S/c1-8-11-17-26(21(4)14-9-2)27(30-28(10-3)31(30,6)7)20-29(32)22(5)25-18-23-15-12-13-16-24(23)19-25/h8-9,12-13,15-16,22,25-28,30H,1-2,4,10-11,14,17-20H2,3,5-7H3
InChIKeyWKMLFGXHXLTTNG-UHFFFAOYSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.76
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione?
The IUPAC name of 6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione (CID 142110070) is 6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione.
What is the SMILES notation for 6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione?
The canonical SMILES for 6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione is C=CCCC(C(=C)CC=C)C(CC(=S)C(C)C1Cc2ccccc2C1)C1C(CC)C1(C)C.
What is the InChIKey of 6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione?
The InChIKey is WKMLFGXHXLTTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44S/c1-8-11-17-26(21(4)14-9-2)27(30-28(10-3)31(30,6)7)20-29(32)22(5)25-18-23-15-12-13-16-24(23)19-25/h8-9,12-13,15-16,22,25-28,30H,1-2,4,10-11,14,17-20H2,3,5-7H3.
What are the key properties of 6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione?
6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione has a molecular weight of 448.76 g/mol, XLogP of 8.81, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-2-(2,3-dihydro-1H-inden-2-yl)-5-(3-ethyl-2,2-dimethylcyclopropyl)-7-methylidenedec-9-ene-3-thione is sourced from PubChem (CID 142110070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).