methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate

C18H24O4S2 — CID 158347877

IUPACmethyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate
SMILESCCC(Cc1cccs1)C(=O)OC.COC(=O)CCc1cccs1
InChIInChI=1S/C10H14O2S.C8H10O2S/c1-3-8(10(11)12-2)7-9-5-4-6-13-9;1-10-8(9)5-4-7-3-2-6-11-7/h4-6,8H,3,7H2,1-2H3;2-3,6H,4-5H2,1H3
InChIKeyGRYKXRMJNSAVHU-UHFFFAOYSA-N
MW368.52 g/mol
LogP4.34
Rot. Bonds7

About methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate

methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate (PubChem CID 158347877) has the molecular formula C18H24O4S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate
PubChem CID158347877
Molecular FormulaC18H24O4S2
Molecular Weight368.52 g/mol
Exact Mass368.11
IUPAC Namemethyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate
SMILESCCC(Cc1cccs1)C(=O)OC.COC(=O)CCc1cccs1
InChIInChI=1S/C10H14O2S.C8H10O2S/c1-3-8(10(11)12-2)7-9-5-4-6-13-9;1-10-8(9)5-4-7-3-2-6-11-7/h4-6,8H,3,7H2,1-2H3;2-3,6H,4-5H2,1H3
InChIKeyGRYKXRMJNSAVHU-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-(thiophen-2-ylmethyl)butanoate
CID 132501737
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
methyl (3R)-3-amino-4-thiophen-2-ylbutanoate
CID 141263920
4-methoxy-1-thiophen-2-ylhexan-3-one
CID 116707110
methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate
CID 102459242
methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate
CID 102253584
2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate
CID 174636106
ethyl 2-(3-thiophen-2-ylpropanoylamino)propanoate
CID 61342753
methyl 3-amino-5,5,5-trifluoro-2-(thiophen-2-ylmethyl)pentanoate
CID 171618098
5-methyl-1-thiophen-2-ylheptan-3-one
CID 114973234
methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate
CID 116931314
methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate
CID 110733429

Frequently Asked Questions

What is the IUPAC name of methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate (CID 158347877) is methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate is CCC(Cc1cccs1)C(=O)OC.COC(=O)CCc1cccs1.
What is the InChIKey of methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate?
The InChIKey is GRYKXRMJNSAVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S.C8H10O2S/c1-3-8(10(11)12-2)7-9-5-4-6-13-9;1-10-8(9)5-4-7-3-2-6-11-7/h4-6,8H,3,7H2,1-2H3;2-3,6H,4-5H2,1H3.
What are the key properties of methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate?
methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate has a molecular weight of 368.52 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate is sourced from PubChem (CID 158347877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).