ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid

C30H32O4S2 — CID 158492755

IUPACethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
SMILESC.C.CCOC(=O)c1ccccc1Sc1ccccc1.O=C(O)c1ccccc1Sc1ccccc1
InChIInChI=1S/C15H14O2S.C13H10O2S.2CH4/c1-2-17-15(16)13-10-6-7-11-14(13)18-12-8-4-3-5-9-12;14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10;;/h3-11H,2H2,1H3;1-9H,(H,14,15);2*1H4
InChIKeyHIXBWIWIPLRZPS-UHFFFAOYSA-N
MW520.72 g/mol
LogP8.82
Rot. Bonds7

About ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid

ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid (PubChem CID 158492755) has the molecular formula C30H32O4S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid.

Molecular Properties

Compound Nameethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
PubChem CID158492755
Molecular FormulaC30H32O4S2
Molecular Weight520.72 g/mol
Exact Mass520.17
IUPAC Nameethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
SMILESC.C.CCOC(=O)c1ccccc1Sc1ccccc1.O=C(O)c1ccccc1Sc1ccccc1
InChIInChI=1S/C15H14O2S.C13H10O2S.2CH4/c1-2-17-15(16)13-10-6-7-11-14(13)18-12-8-4-3-5-9-12;14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10;;/h3-11H,2H2,1H3;1-9H,(H,14,15);2*1H4
InChIKeyHIXBWIWIPLRZPS-UHFFFAOYSA-N
XLogP8.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid?
The IUPAC name of ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid (CID 158492755) is ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid.
What is the SMILES notation for ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid?
The canonical SMILES for ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid is C.C.CCOC(=O)c1ccccc1Sc1ccccc1.O=C(O)c1ccccc1Sc1ccccc1.
What is the InChIKey of ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid?
The InChIKey is HIXBWIWIPLRZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S.C13H10O2S.2CH4/c1-2-17-15(16)13-10-6-7-11-14(13)18-12-8-4-3-5-9-12;14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10;;/h3-11H,2H2,1H3;1-9H,(H,14,15);2*1H4.
What are the key properties of ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid?
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid has a molecular weight of 520.72 g/mol, XLogP of 8.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid is sourced from PubChem (CID 158492755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).