2-propan-2-yloxycarbothioylsulfanylethyl butanoate

C10H18O3S2 — CID 13273067

IUPAC2-propan-2-yloxycarbothioylsulfanylethyl butanoate
SMILESCCCC(=O)OCCSC(=S)OC(C)C
InChIInChI=1S/C10H18O3S2/c1-4-5-9(11)12-6-7-15-10(14)13-8(2)3/h8H,4-7H2,1-3H3
InChIKeyIMVZVIJJVAHITB-UHFFFAOYSA-N
MW250.38 g/mol
LogP2.77
Rot. Bonds6

About 2-propan-2-yloxycarbothioylsulfanylethyl butanoate

2-propan-2-yloxycarbothioylsulfanylethyl butanoate (PubChem CID 13273067) has the molecular formula C10H18O3S2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-propan-2-yloxycarbothioylsulfanylethyl butanoate.

Molecular Properties

Compound Name2-propan-2-yloxycarbothioylsulfanylethyl butanoate
PubChem CID13273067
Molecular FormulaC10H18O3S2
Molecular Weight250.38 g/mol
Exact Mass250.07
IUPAC Name2-propan-2-yloxycarbothioylsulfanylethyl butanoate
SMILESCCCC(=O)OCCSC(=S)OC(C)C
InChIInChI=1S/C10H18O3S2/c1-4-5-9(11)12-6-7-15-10(14)13-8(2)3/h8H,4-7H2,1-3H3
InChIKeyIMVZVIJJVAHITB-UHFFFAOYSA-N
XLogP2.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butanoyloxyethyl butanoate;methane
CID 161018761
methane;propyl butanoate
CID 157187060
propan-2-yloxymethyl butanoate
CID 87360583
3-chlorobutyl butanoate
CID 11622436
2-tetradecylsulfanylethyl butanoate
CID 167110320
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
pentyl butanoate
CID 10890
2-carboxyoxyethyl butanoate
CID 140975603
butyl butanoate;propane-1,2-diol
CID 159909381
propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
CID 87087500

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxycarbothioylsulfanylethyl butanoate?
The IUPAC name of 2-propan-2-yloxycarbothioylsulfanylethyl butanoate (CID 13273067) is 2-propan-2-yloxycarbothioylsulfanylethyl butanoate.
What is the SMILES notation for 2-propan-2-yloxycarbothioylsulfanylethyl butanoate?
The canonical SMILES for 2-propan-2-yloxycarbothioylsulfanylethyl butanoate is CCCC(=O)OCCSC(=S)OC(C)C.
What is the InChIKey of 2-propan-2-yloxycarbothioylsulfanylethyl butanoate?
The InChIKey is IMVZVIJJVAHITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S2/c1-4-5-9(11)12-6-7-15-10(14)13-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of 2-propan-2-yloxycarbothioylsulfanylethyl butanoate?
2-propan-2-yloxycarbothioylsulfanylethyl butanoate has a molecular weight of 250.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxycarbothioylsulfanylethyl butanoate is sourced from PubChem (CID 13273067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).