propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate

C12H22O2S2 — CID 134386567

IUPACpropan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
SMILESCC(C)OC(=O)CCCC[C@]1(C)CCSS1
InChIInChI=1S/C12H22O2S2/c1-10(2)14-11(13)6-4-5-7-12(3)8-9-15-16-12/h10H,4-9H2,1-3H3/t12-/m1/s1
InChIKeyRZPPBSCZDXHXDT-GFCCVEGCSA-N
MW262.44 g/mol
LogP4.04
Rot. Bonds6

About propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate

propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate (PubChem CID 134386567) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate.

Molecular Properties

Compound Namepropan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
PubChem CID134386567
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Namepropan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
SMILESCC(C)OC(=O)CCCC[C@]1(C)CCSS1
InChIInChI=1S/C12H22O2S2/c1-10(2)14-11(13)6-4-5-7-12(3)8-9-15-16-12/h10H,4-9H2,1-3H3/t12-/m1/s1
InChIKeyRZPPBSCZDXHXDT-GFCCVEGCSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.04
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
methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane
CID 144618507
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
propan-2-yl undecanoate
CID 3016538
propan-2-yl 6-methylheptanoate
CID 23338189
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
propan-2-yl 4-sulfanylbutanoate
CID 57187047
propan-2-yl 4-chlorobutanoate
CID 527700
2,4-dimethylpentan-2-yl 5-(3-ethenyldithiolan-3-yl)pentanoate
CID 145050953

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate?
The IUPAC name of propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate (CID 134386567) is propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate.
What is the SMILES notation for propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate?
The canonical SMILES for propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate is CC(C)OC(=O)CCCC[C@]1(C)CCSS1.
What is the InChIKey of propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate?
The InChIKey is RZPPBSCZDXHXDT-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-10(2)14-11(13)6-4-5-7-12(3)8-9-15-16-12/h10H,4-9H2,1-3H3/t12-/m1/s1.
What are the key properties of propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate?
propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate has a molecular weight of 262.44 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate is sourced from PubChem (CID 134386567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).