2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate

C28H40O7S3 — CID 132568180

IUPAC2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate
SMILESCOCCOCCOc1cccc2c(OCCOCCOC(=O)C(C)(C)SC(=S)SCC(C)C)cccc12
InChIInChI=1S/C28H40O7S3/c1-21(2)20-37-27(36)38-28(3,4)26(29)35-19-16-32-15-18-34-25-11-7-8-22-23(25)9-6-10-24(22)33-17-14-31-13-12-30-5/h6-11,21H,12-20H2,1-5H3
InChIKeyJPEVSCNPWHRVTK-UHFFFAOYSA-N
MW584.82 g/mol
LogP6.01
Rot. Bonds18

About 2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate

2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate (PubChem CID 132568180) has the molecular formula C28H40O7S3 and a molecular weight of 584.82 g/mol. Its IUPAC name is 2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate.

Molecular Properties

Compound Name2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate
PubChem CID132568180
Molecular FormulaC28H40O7S3
Molecular Weight584.82 g/mol
Exact Mass584.19
IUPAC Name2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate
SMILESCOCCOCCOc1cccc2c(OCCOCCOC(=O)C(C)(C)SC(=S)SCC(C)C)cccc12
InChIInChI=1S/C28H40O7S3/c1-21(2)20-37-27(36)38-28(3,4)26(29)35-19-16-32-15-18-34-25-11-7-8-22-23(25)9-6-10-24(22)33-17-14-31-13-12-30-5/h6-11,21H,12-20H2,1-5H3
InChIKeyJPEVSCNPWHRVTK-UHFFFAOYSA-N
XLogP6.01
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.82
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate
CID 102404772
2-[2-[5-(2-methoxyethoxy)naphthalen-1-yl]oxyethoxy]ethanol
CID 58864087
2,3-bis(2-methoxyethoxy)benzamide
CID 175291641
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 11038281
2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate
CID 101494206
dimethyl 2-[2-[4-(4-methoxy-3-methoxycarbonyl-4-oxobutoxy)naphthalen-1-yl]oxyethyl]propanedioate
CID 175948791
1-[2-(3-methoxypropoxy)ethoxy]naphthalene
CID 103184395
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 104565556
2-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564090
1-tert-butyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104567723
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenol
CID 104564323

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate?
The IUPAC name of 2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate (CID 132568180) is 2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate.
What is the SMILES notation for 2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate?
The canonical SMILES for 2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate is COCCOCCOc1cccc2c(OCCOCCOC(=O)C(C)(C)SC(=S)SCC(C)C)cccc12.
What is the InChIKey of 2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate?
The InChIKey is JPEVSCNPWHRVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O7S3/c1-21(2)20-37-27(36)38-28(3,4)26(29)35-19-16-32-15-18-34-25-11-7-8-22-23(25)9-6-10-24(22)33-17-14-31-13-12-30-5/h6-11,21H,12-20H2,1-5H3.
What are the key properties of 2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate?
2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate has a molecular weight of 584.82 g/mol, XLogP of 6.01, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate is sourced from PubChem (CID 132568180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).