dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate

C17H24O4S — CID 23276005

IUPACdipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate
SMILESCC(C)OC(=O)CC(CSc1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C17H24O4S/c1-12(2)20-16(18)10-14(17(19)21-13(3)4)11-22-15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3
InChIKeyZVQVPYOICGFDHF-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.69
Rot. Bonds8

About dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate

dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate (PubChem CID 23276005) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate
PubChem CID23276005
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Namedipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate
SMILESCC(C)OC(=O)CC(CSc1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C17H24O4S/c1-12(2)20-16(18)10-14(17(19)21-13(3)4)11-22-15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3
InChIKeyZVQVPYOICGFDHF-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate
CID 86280207
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate
CID 10447040
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 119274327
tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
CID 163971039
(4S)-4-methyl-5-phenylsulfanylpentanoic acid
CID 154527066
propan-2-yl (1,1,1-trifluoro-3-phenylsulfanylpropan-2-yl) carbonate
CID 101239189
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
3-methyl-N-oxo-4-phenylsulfanylbutanamide
CID 142206414
propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
1-phenylsulfanyl-3-propan-2-yloxypropan-2-ol
CID 60670968

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate?
The IUPAC name of dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate (CID 23276005) is dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate.
What is the SMILES notation for dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate?
The canonical SMILES for dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate is CC(C)OC(=O)CC(CSc1ccccc1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate?
The InChIKey is ZVQVPYOICGFDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-12(2)20-16(18)10-14(17(19)21-13(3)4)11-22-15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3.
What are the key properties of dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate?
dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate has a molecular weight of 324.44 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate is sourced from PubChem (CID 23276005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).