2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate

C14H26O3S2 — CID 146370207

IUPAC2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCOC(=S)SC(C)C(=O)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C14H26O3S2/c1-8-16-12(18)19-10(2)11(15)17-14(6,7)9-13(3,4)5/h10H,8-9H2,1-7H3
InChIKeyNDCHSPRGFXBFHH-UHFFFAOYSA-N
MW306.49 g/mol
LogP4.19
Rot. Bonds5

About 2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate

2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate (PubChem CID 146370207) has the molecular formula C14H26O3S2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate.

Molecular Properties

Compound Name2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate
PubChem CID146370207
Molecular FormulaC14H26O3S2
Molecular Weight306.49 g/mol
Exact Mass306.13
IUPAC Name2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCOC(=S)SC(C)C(=O)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C14H26O3S2/c1-8-16-12(18)19-10(2)11(15)17-14(6,7)9-13(3,4)5/h10H,8-9H2,1-7H3
InChIKeyNDCHSPRGFXBFHH-UHFFFAOYSA-N
XLogP4.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate
CID 175622911
octadecyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612071
O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate
CID 177387615
3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612070
ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 11506966
ethyl 2-phenoxycarbothioylsulfanylpropanoate
CID 132530371
ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate
CID 11357869
(1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane
CID 159439200
2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethyl 2-ethoxycarbothioylsulfanylpropanoate
CID 59620828
2,4,4-trimethylpentan-2-yl N-phosphanylcarbamate
CID 90048994

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate?
The IUPAC name of 2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate (CID 146370207) is 2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate.
What is the SMILES notation for 2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate?
The canonical SMILES for 2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate is CCOC(=S)SC(C)C(=O)OC(C)(C)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate?
The InChIKey is NDCHSPRGFXBFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S2/c1-8-16-12(18)19-10(2)11(15)17-14(6,7)9-13(3,4)5/h10H,8-9H2,1-7H3.
What are the key properties of 2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate?
2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate has a molecular weight of 306.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate is sourced from PubChem (CID 146370207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).