(E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid

C18H20O2S — CID 14919333

IUPAC(E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
SMILESCC(C)(C)SC/C(=C/c1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H20O2S/c1-18(2,3)21-12-15(17(19)20)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-11H,12H2,1-3H3,(H,19,20)/b15-11-
InChIKeyKHTHXMDFYMPGDF-PTNGSMBKSA-N
MW300.42 g/mol
LogP4.84
Rot. Bonds4

About (E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid

(E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid (PubChem CID 14919333) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is (E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
PubChem CID14919333
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name(E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
SMILESCC(C)(C)SC/C(=C/c1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H20O2S/c1-18(2,3)21-12-15(17(19)20)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-11H,12H2,1-3H3,(H,19,20)/b15-11-
InChIKeyKHTHXMDFYMPGDF-PTNGSMBKSA-N
XLogP4.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid
CID 54320420
2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
CID 139679690
2-tert-butylsulfanyl-1-naphthalen-1-ylethanone
CID 60645589
S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate
CID 2755276
2-benzamido-3-naphthalen-1-ylprop-2-enoic acid
CID 1099149
1-(2,2-difluoroethenyl)naphthalene;ethane
CID 91067867
methyl (Z)-2-[[dimethyl(phenyl)silyl]methyl]-3-naphthalen-1-ylprop-2-enoate
CID 72723030
trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide
CID 11473020
acetic acid;ethane;bis(1-ethenylnaphthalene)
CID 91317530
1-(2,2-dibromoethenyl)naphthalene
CID 12642645
1,4-dinaphthalen-1-ylbuta-1,3-diene-2,3-diamine
CID 87961483
(E)-3-naphthalen-1-yl-2-phenylprop-2-enenitrile
CID 7372758

Frequently Asked Questions

What is the IUPAC name of (E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid?
The IUPAC name of (E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid (CID 14919333) is (E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid.
What is the SMILES notation for (E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid?
The canonical SMILES for (E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid is CC(C)(C)SC/C(=C/c1cccc2ccccc12)C(=O)O.
What is the InChIKey of (E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid?
The InChIKey is KHTHXMDFYMPGDF-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H20O2S/c1-18(2,3)21-12-15(17(19)20)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-11H,12H2,1-3H3,(H,19,20)/b15-11-.
What are the key properties of (E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid?
(E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid has a molecular weight of 300.42 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid is sourced from PubChem (CID 14919333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).