ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate

C23H30O3S — CID 70387437

IUPACethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate
SMILESCCCCCCOc1ccc(-c2ccc(S[C@H](C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C23H30O3S/c1-4-6-7-8-17-26-21-13-9-19(10-14-21)20-11-15-22(16-12-20)27-18(3)23(24)25-5-2/h9-16,18H,4-8,17H2,1-3H3/t18-/m1/s1
InChIKeyDUDVPFCWTOCUKW-GOSISDBHSA-N
MW386.56 g/mol
LogP6.36
Rot. Bonds11

About ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate

ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate (PubChem CID 70387437) has the molecular formula C23H30O3S and a molecular weight of 386.56 g/mol. Its IUPAC name is ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate
PubChem CID70387437
Molecular FormulaC23H30O3S
Molecular Weight386.56 g/mol
Exact Mass386.19
IUPAC Nameethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate
SMILESCCCCCCOc1ccc(-c2ccc(S[C@H](C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C23H30O3S/c1-4-6-7-8-17-26-21-13-9-19(10-14-21)20-11-15-22(16-12-20)27-18(3)23(24)25-5-2/h9-16,18H,4-8,17H2,1-3H3/t18-/m1/s1
InChIKeyDUDVPFCWTOCUKW-GOSISDBHSA-N
XLogP6.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(4-nonoxyphenyl)phenyl] octanethioate
CID 88624934
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate
CID 54086655
ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
CID 138972233
[4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
CID 54441050
ethyl 4-octoxybenzoate
CID 18955745

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate (CID 70387437) is ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate is CCCCCCOc1ccc(-c2ccc(S[C@H](C)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate?
The InChIKey is DUDVPFCWTOCUKW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30O3S/c1-4-6-7-8-17-26-21-13-9-19(10-14-21)20-11-15-22(16-12-20)27-18(3)23(24)25-5-2/h9-16,18H,4-8,17H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate?
ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate has a molecular weight of 386.56 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 70387437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).