(4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate

C19H24O3S — CID 135181570

IUPAC(4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate
SMILESCSC(C)(C(=O)OCc1ccc(O)c2ccccc12)C(C)(C)C
InChIInChI=1S/C19H24O3S/c1-18(2,3)19(4,23-5)17(21)22-12-13-10-11-16(20)15-9-7-6-8-14(13)15/h6-11,20H,12H2,1-5H3
InChIKeyCMBVKZKBMBPEGL-UHFFFAOYSA-N
MW332.46 g/mol
LogP4.76
Rot. Bonds4

About (4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate

(4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate (PubChem CID 135181570) has the molecular formula C19H24O3S and a molecular weight of 332.46 g/mol. Its IUPAC name is (4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate.

Molecular Properties

Compound Name(4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate
PubChem CID135181570
Molecular FormulaC19H24O3S
Molecular Weight332.46 g/mol
Exact Mass332.14
IUPAC Name(4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate
SMILESCSC(C)(C(=O)OCc1ccc(O)c2ccccc12)C(C)(C)C
InChIInChI=1S/C19H24O3S/c1-18(2,3)19(4,23-5)17(21)22-12-13-10-11-16(20)15-9-7-6-8-14(13)15/h6-11,20H,12H2,1-5H3
InChIKeyCMBVKZKBMBPEGL-UHFFFAOYSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(ethoxymethyl)naphthalen-1-ol
CID 90487839
2-(5-hydroxynaphthalen-1-yl)ethyl 2,2-dimethylpropanoate
CID 126487548
(5-hydroxynaphthalen-1-yl)methyl 2-iodobutanoate
CID 126723558
2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate
CID 134565439
(3-hydroxynaphthalen-2-yl)methyl 2,2-dimethylpropanoate
CID 11276917
3-(4-hydroxynaphthalen-1-yl)-2-methoxypropanoic acid
CID 18003437
4-[(dimethylamino)methyl]naphthalen-1-ol
CID 131860165
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067
1-(4-hydroxynaphthalen-1-yl)ethanone;methoxymethane
CID 174734462
3-(4-hydroxynaphthalen-1-yl)propanal
CID 144651527
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 168825987

Frequently Asked Questions

What is the IUPAC name of (4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate?
The IUPAC name of (4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate (CID 135181570) is (4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate.
What is the SMILES notation for (4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate?
The canonical SMILES for (4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate is CSC(C)(C(=O)OCc1ccc(O)c2ccccc12)C(C)(C)C.
What is the InChIKey of (4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate?
The InChIKey is CMBVKZKBMBPEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3S/c1-18(2,3)19(4,23-5)17(21)22-12-13-10-11-16(20)15-9-7-6-8-14(13)15/h6-11,20H,12H2,1-5H3.
What are the key properties of (4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate?
(4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate has a molecular weight of 332.46 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxynaphthalen-1-yl)methyl 2,3,3-trimethyl-2-methylsulfanylbutanoate is sourced from PubChem (CID 135181570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).