S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate

C28H28O2S — CID 177352938

IUPACS-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate
SMILESCOc1ccc(-c2ccc3cc(C(=O)SC)ccc3c2)cc1C12CC3CC(C1)C(C3)C2
InChIInChI=1S/C28H28O2S/c1-30-26-8-7-21(13-25(26)28-14-17-9-23(15-28)24(10-17)16-28)19-3-4-20-12-22(27(29)31-2)6-5-18(20)11-19/h3-8,11-13,17,23-24H,9-10,14-16H2,1-2H3
InChIKeyBBUKLDKYMBMKIY-UHFFFAOYSA-N
MW428.60 g/mol
LogP7.10
Rot. Bonds4

About S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate

S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate (PubChem CID 177352938) has the molecular formula C28H28O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate.

Molecular Properties

Compound NameS-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate
PubChem CID177352938
Molecular FormulaC28H28O2S
Molecular Weight428.60 g/mol
Exact Mass428.18
IUPAC NameS-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate
SMILESCOc1ccc(-c2ccc3cc(C(=O)SC)ccc3c2)cc1C12CC3CC(C1)C(C3)C2
InChIInChI=1S/C28H28O2S/c1-30-26-8-7-21(13-25(26)28-14-17-9-23(15-28)24(10-17)16-28)19-3-4-20-12-22(27(29)31-2)6-5-18(20)11-19/h3-8,11-13,17,23-24H,9-10,14-16H2,1-2H3
InChIKeyBBUKLDKYMBMKIY-UHFFFAOYSA-N
XLogP7.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate with MolForge

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Related Compounds

lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
CID 66755533
CID 66755533
6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 22560601
6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
CID 126729098
1-[2-methoxy-5-(6-propan-2-ylnaphthalen-2-yl)phenyl]adamantane
CID 170407580
[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol
CID 167027695
4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 154701859
[(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone
CID 164669155
5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 58765624
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate
CID 19372189
ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate
CID 143380631

Frequently Asked Questions

What is the IUPAC name of S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate?
The IUPAC name of S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate (CID 177352938) is S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate.
What is the SMILES notation for S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate?
The canonical SMILES for S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate is COc1ccc(-c2ccc3cc(C(=O)SC)ccc3c2)cc1C12CC3CC(C1)C(C3)C2.
What is the InChIKey of S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate?
The InChIKey is BBUKLDKYMBMKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O2S/c1-30-26-8-7-21(13-25(26)28-14-17-9-23(15-28)24(10-17)16-28)19-3-4-20-12-22(27(29)31-2)6-5-18(20)11-19/h3-8,11-13,17,23-24H,9-10,14-16H2,1-2H3.
What are the key properties of S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate?
S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate has a molecular weight of 428.60 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate is sourced from PubChem (CID 177352938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).