(2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid

C18H26O2S — CID 142850925

IUPAC(2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid
SMILESC=C(C(C)C)[C@@H](SCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H26O2S/c1-12(2)13(3)16(17(19)20)21-11-14-7-9-15(10-8-14)18(4,5)6/h7-10,12,16H,3,11H2,1-2,4-6H3,(H,19,20)/t16-/m1/s1
InChIKeyDWFRYSZHFRFLHA-MRXNPFEDSA-N
MW306.47 g/mol
LogP4.88
Rot. Bonds6

About (2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid

(2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid (PubChem CID 142850925) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is (2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid
PubChem CID142850925
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name(2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid
SMILESC=C(C(C)C)[C@@H](SCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H26O2S/c1-12(2)13(3)16(17(19)20)21-11-14-7-9-15(10-8-14)18(4,5)6/h7-10,12,16H,3,11H2,1-2,4-6H3,(H,19,20)/t16-/m1/s1
InChIKeyDWFRYSZHFRFLHA-MRXNPFEDSA-N
XLogP4.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid
CID 57355922
2-[(4-tert-butylphenyl)methylamino]propanoic acid
CID 43467143
butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene
CID 142361555
2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid
CID 21475697
3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64914537
2-[(4-tert-butylphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148534
1-(2-bromoprop-2-enyl)-4-tert-butylbenzene
CID 2756861
(2S)-2-benzylsulfanyl-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]propanamide
CID 7261508
(2S)-3-amino-4-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 57349754
(4-tert-butylphenyl)methanamine;oxalic acid
CID 146079454
5-amino-1-(4-tert-butylphenyl)hexan-2-one
CID 116571711
2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid
CID 105345296

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid?
The IUPAC name of (2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid (CID 142850925) is (2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid.
What is the SMILES notation for (2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid?
The canonical SMILES for (2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid is C=C(C(C)C)[C@@H](SCc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid?
The InChIKey is DWFRYSZHFRFLHA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26O2S/c1-12(2)13(3)16(17(19)20)21-11-14-7-9-15(10-8-14)18(4,5)6/h7-10,12,16H,3,11H2,1-2,4-6H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid?
(2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid has a molecular weight of 306.47 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-3-methylidenepentanoic acid is sourced from PubChem (CID 142850925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).