4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol

C23H28S — CID 54087498

IUPAC4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol
SMILESCC(=Cc1ccc(S)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H28S/c1-16(14-17-6-9-19(24)10-7-17)18-8-11-20-21(15-18)23(4,5)13-12-22(20,2)3/h6-11,14-15,24H,12-13H2,1-5H3
InChIKeyMRMVBORLIMIIGR-UHFFFAOYSA-N
MW336.54 g/mol
LogP6.88
Rot. Bonds2

About 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol

4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol (PubChem CID 54087498) has the molecular formula C23H28S and a molecular weight of 336.54 g/mol. Its IUPAC name is 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol.

Molecular Properties

Compound Name4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol
PubChem CID54087498
Molecular FormulaC23H28S
Molecular Weight336.54 g/mol
Exact Mass336.19
IUPAC Name4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol
SMILESCC(=Cc1ccc(S)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H28S/c1-16(14-17-6-9-19(24)10-7-17)18-8-11-20-21(15-18)23(4,5)13-12-22(20,2)3/h6-11,14-15,24H,12-13H2,1-5H3
InChIKeyMRMVBORLIMIIGR-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1,4,4-tetramethyl-6-[(E)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 14425582
1,1,4,4-tetramethyl-6-[(Z)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 18990095
4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid
CID 6439761
[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid
CID 14371698
6-[(E)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 14425598
6-[(E)-1-(4-ethylsulfonylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 6435463
4,4-dimethyl-2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]-5H-1,3-oxazole
CID 54108231
N-methyl-2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenoxy]ethanamine
CID 54313138
6-[2-(4-chlorophenyl)prop-1-enyl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 54469191
2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]sulfonylethanol
CID 54045323
piperidine;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 159386403
4-[(Z)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 69396200

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol?
The IUPAC name of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol (CID 54087498) is 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol.
What is the SMILES notation for 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol?
The canonical SMILES for 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol is CC(=Cc1ccc(S)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol?
The InChIKey is MRMVBORLIMIIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28S/c1-16(14-17-6-9-19(24)10-7-17)18-8-11-20-21(15-18)23(4,5)13-12-22(20,2)3/h6-11,14-15,24H,12-13H2,1-5H3.
What are the key properties of 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol?
4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol has a molecular weight of 336.54 g/mol, XLogP of 6.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol is sourced from PubChem (CID 54087498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).