2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate

C15H22O2S — CID 10445655

IUPAC2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCS)cc1
InChIInChI=1S/C15H22O2S/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(16)17-8-9-18/h4-7,11-12,18H,8-10H2,1-3H3
InChIKeyDKHUAHFXUPCRDN-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.46
Rot. Bonds6

About 2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate

2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 10445655) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID10445655
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCS)cc1
InChIInChI=1S/C15H22O2S/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(16)17-8-9-18/h4-7,11-12,18H,8-10H2,1-3H3
InChIKeyDKHUAHFXUPCRDN-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
CID 15219069
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
2-(diethylamino)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 135390819
(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium
CID 143892618
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
(2-hydrazinyl-2-oxoethyl) (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 70810306
2-(N-methylanilino)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 71558422
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 118666387

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 10445655) is 2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OCCS)cc1.
What is the InChIKey of 2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is DKHUAHFXUPCRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(16)17-8-9-18/h4-7,11-12,18H,8-10H2,1-3H3.
What are the key properties of 2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate?
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 266.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 10445655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).