ethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C29H40S — CID 144794939

IUPACethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESC=C(S/C=C(\C)C(C)c1cc(C)c(C)cc1C)c1ccc2c(c1)CCCCC2.CC
InChIInChI=1S/C27H34S.C2H6/c1-18-14-20(3)27(15-19(18)2)22(5)21(4)17-28-23(6)25-13-12-24-10-8-7-9-11-26(24)16-25;1-2/h12-17,22H,6-11H2,1-5H3;1-2H3/b21-17+;
InChIKeyNWNNKHVJLVEAAK-DIRYEVLESA-N
MW420.71 g/mol
LogP9.32
Rot. Bonds5

About ethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene

ethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 144794939) has the molecular formula C29H40S and a molecular weight of 420.71 g/mol. Its IUPAC name is ethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Nameethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID144794939
Molecular FormulaC29H40S
Molecular Weight420.71 g/mol
Exact Mass420.29
IUPAC Nameethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESC=C(S/C=C(\C)C(C)c1cc(C)c(C)cc1C)c1ccc2c(c1)CCCCC2.CC
InChIInChI=1S/C27H34S.C2H6/c1-18-14-20(3)27(15-19(18)2)22(5)21(4)17-28-23(6)25-13-12-24-10-8-7-9-11-26(24)16-25;1-2/h12-17,22H,6-11H2,1-5H3;1-2H3/b21-17+;
InChIKeyNWNNKHVJLVEAAK-DIRYEVLESA-N
XLogP9.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of ethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 144794939) is ethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for ethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for ethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is C=C(S/C=C(\C)C(C)c1cc(C)c(C)cc1C)c1ccc2c(c1)CCCCC2.CC.
What is the InChIKey of ethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is NWNNKHVJLVEAAK-DIRYEVLESA-N. The full InChI is InChI=1S/C27H34S.C2H6/c1-18-14-20(3)27(15-19(18)2)22(5)21(4)17-28-23(6)25-13-12-24-10-8-7-9-11-26(24)16-25;1-2/h12-17,22H,6-11H2,1-5H3;1-2H3/b21-17+;.
What are the key properties of ethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
ethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 420.71 g/mol, XLogP of 9.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[1-[(E)-2-methyl-3-(2,4,5-trimethylphenyl)but-1-enyl]sulfanylethenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 144794939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).