dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate

C18H24O4S — CID 135010749

IUPACdimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCCC1CC(C(=O)OC)(C(=O)OC)CC1CSc1ccccc1
InChIInChI=1S/C18H24O4S/c1-4-13-10-18(16(19)21-2,17(20)22-3)11-14(13)12-23-15-8-6-5-7-9-15/h5-9,13-14H,4,10-12H2,1-3H3
InChIKeyMFUPFJURBHHNHX-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.55
Rot. Bonds6

About dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate

dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 135010749) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID135010749
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Namedimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCCC1CC(C(=O)OC)(C(=O)OC)CC1CSc1ccccc1
InChIInChI=1S/C18H24O4S/c1-4-13-10-18(16(19)21-2,17(20)22-3)11-14(13)12-23-15-8-6-5-7-9-15/h5-9,13-14H,4,10-12H2,1-3H3
InChIKeyMFUPFJURBHHNHX-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopentane-1,1-dicarboxylate
CID 67806187
Ethyl(5r/s,6r/s)-6-{[(4 fluorophenyl)sulfanyl]methyl}spiro[2.4]-heptane-5-carboxylate
CID 69319826
trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate
CID 11187650
methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate
CID 11772492
methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate
CID 15417046
methyl (1R,5R,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate
CID 15417047
dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate
CID 52951836
dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate
CID 52951837

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (CID 135010749) is dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is CCC1CC(C(=O)OC)(C(=O)OC)CC1CSc1ccccc1.
What is the InChIKey of dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is MFUPFJURBHHNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4S/c1-4-13-10-18(16(19)21-2,17(20)22-3)11-14(13)12-23-15-8-6-5-7-9-15/h5-9,13-14H,4,10-12H2,1-3H3.
What are the key properties of dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 336.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135010749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).