2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene

C22H30S — CID 91392880

IUPAC2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene
SMILESCC1C=CC=C(C(C)SCC(C)C2CC=C3C=CC=CC3C2)C1
InChIInChI=1S/C22H30S/c1-16-7-6-10-21(13-16)18(3)23-15-17(2)20-12-11-19-8-4-5-9-22(19)14-20/h4-11,16-18,20,22H,12-15H2,1-3H3
InChIKeyPCLQKHIKPYLDBV-UHFFFAOYSA-N
MW326.55 g/mol
LogP6.35
Rot. Bonds5

About 2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene

2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene (PubChem CID 91392880) has the molecular formula C22H30S and a molecular weight of 326.55 g/mol. Its IUPAC name is 2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene
PubChem CID91392880
Molecular FormulaC22H30S
Molecular Weight326.55 g/mol
Exact Mass326.21
IUPAC Name2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene
SMILESCC1C=CC=C(C(C)SCC(C)C2CC=C3C=CC=CC3C2)C1
InChIInChI=1S/C22H30S/c1-16-7-6-10-21(13-16)18(3)23-15-17(2)20-12-11-19-8-4-5-9-22(19)14-20/h4-11,16-18,20,22H,12-15H2,1-3H3
InChIKeyPCLQKHIKPYLDBV-UHFFFAOYSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene?
The IUPAC name of 2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene (CID 91392880) is 2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene.
What is the SMILES notation for 2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene?
The canonical SMILES for 2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene is CC1C=CC=C(C(C)SCC(C)C2CC=C3C=CC=CC3C2)C1.
What is the InChIKey of 2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene?
The InChIKey is PCLQKHIKPYLDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30S/c1-16-7-6-10-21(13-16)18(3)23-15-17(2)20-12-11-19-8-4-5-9-22(19)14-20/h4-11,16-18,20,22H,12-15H2,1-3H3.
What are the key properties of 2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene?
2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene has a molecular weight of 326.55 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(5-methylcyclohexa-1,3-dien-1-yl)ethylsulfanyl]propan-2-yl]-1,2,3,8a-tetrahydronaphthalene is sourced from PubChem (CID 91392880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).