ethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene

C30H42OS — CID 144795067

IUPACethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene
SMILESC=C(C)Cc1c(C)cc(C)c(C)c1C.C=C(SC)c1ccc2c(c1)C(=O)CCCC2.CC
InChIInChI=1S/C14H16OS.C14H20.C2H6/c1-10(16-2)12-8-7-11-5-3-4-6-14(15)13(11)9-12;1-9(2)7-14-11(4)8-10(3)12(5)13(14)6;1-2/h7-9H,1,3-6H2,2H3;8H,1,7H2,2-6H3;1-2H3
InChIKeyAZVWPUALELNBML-UHFFFAOYSA-N
MW450.73 g/mol
LogP8.99
Rot. Bonds4

About ethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene

ethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene (PubChem CID 144795067) has the molecular formula C30H42OS and a molecular weight of 450.73 g/mol. Its IUPAC name is ethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene.

Molecular Properties

Compound Nameethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene
PubChem CID144795067
Molecular FormulaC30H42OS
Molecular Weight450.73 g/mol
Exact Mass450.30
IUPAC Nameethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene
SMILESC=C(C)Cc1c(C)cc(C)c(C)c1C.C=C(SC)c1ccc2c(c1)C(=O)CCCC2.CC
InChIInChI=1S/C14H16OS.C14H20.C2H6/c1-10(16-2)12-8-7-11-5-3-4-6-14(15)13(11)9-12;1-9(2)7-14-11(4)8-10(3)12(5)13(14)6;1-2/h7-9H,1,3-6H2,2H3;8H,1,7H2,2-6H3;1-2H3
InChIKeyAZVWPUALELNBML-UHFFFAOYSA-N
XLogP8.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene?
The IUPAC name of ethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene (CID 144795067) is ethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene.
What is the SMILES notation for ethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene?
The canonical SMILES for ethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene is C=C(C)Cc1c(C)cc(C)c(C)c1C.C=C(SC)c1ccc2c(c1)C(=O)CCCC2.CC.
What is the InChIKey of ethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene?
The InChIKey is AZVWPUALELNBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16OS.C14H20.C2H6/c1-10(16-2)12-8-7-11-5-3-4-6-14(15)13(11)9-12;1-9(2)7-14-11(4)8-10(3)12(5)13(14)6;1-2/h7-9H,1,3-6H2,2H3;8H,1,7H2,2-6H3;1-2H3.
What are the key properties of ethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene?
ethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene has a molecular weight of 450.73 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;1,2,3,5-tetramethyl-4-(2-methylprop-2-enyl)benzene is sourced from PubChem (CID 144795067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).