methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane

C13H26O2S2 — CID 144618507

IUPACmethyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane
SMILESCCC.COC(=O)CCCC[C@]1(C)CCSS1
InChIInChI=1S/C10H18O2S2.C3H8/c1-10(7-8-13-14-10)6-4-3-5-9(11)12-2;1-3-2/h3-8H2,1-2H3;3H2,1-2H3/t10-;/m1./s1
InChIKeyNAWKOLFEFLGACY-HNCPQSOCSA-N
MW278.48 g/mol
LogP4.68
Rot. Bonds5

About methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane

methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane (PubChem CID 144618507) has the molecular formula C13H26O2S2 and a molecular weight of 278.48 g/mol. Its IUPAC name is methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane.

Molecular Properties

Compound Namemethyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane
PubChem CID144618507
Molecular FormulaC13H26O2S2
Molecular Weight278.48 g/mol
Exact Mass278.14
IUPAC Namemethyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane
SMILESCCC.COC(=O)CCCC[C@]1(C)CCSS1
InChIInChI=1S/C10H18O2S2.C3H8/c1-10(7-8-13-14-10)6-4-3-5-9(11)12-2;1-3-2/h3-8H2,1-2H3;3H2,1-2H3/t10-;/m1./s1
InChIKeyNAWKOLFEFLGACY-HNCPQSOCSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
CID 90144021
butanoyloxymethyl 5-(3-methyldithiolan-3-yl)pentanoate
CID 91263443
propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
CID 134386567
N-cyclopentyl-5-(3-methyldithiolan-3-yl)pentanamide
CID 91418766
(E)-4-[7-[(3R)-3-methyldithiolan-3-yl]-3-oxoheptoxy]-4-oxobut-2-enoic acid
CID 144753796
3-hex-5-enyl-3-methyldithiolane
CID 144540870
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane?
The IUPAC name of methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane (CID 144618507) is methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane.
What is the SMILES notation for methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane?
The canonical SMILES for methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane is CCC.COC(=O)CCCC[C@]1(C)CCSS1.
What is the InChIKey of methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane?
The InChIKey is NAWKOLFEFLGACY-HNCPQSOCSA-N. The full InChI is InChI=1S/C10H18O2S2.C3H8/c1-10(7-8-13-14-10)6-4-3-5-9(11)12-2;1-3-2/h3-8H2,1-2H3;3H2,1-2H3/t10-;/m1./s1.
What are the key properties of methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane?
methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane has a molecular weight of 278.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane is sourced from PubChem (CID 144618507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).