methyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol

C17H24O3S2 — CID 157445852

IUPACmethyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol
SMILESCC(C)(CO)c1cccs1.COC(=O)C(C)(C)c1cccs1
InChIInChI=1S/C9H12O2S.C8H12OS/c1-9(2,8(10)11-3)7-5-4-6-12-7;1-8(2,6-9)7-4-3-5-10-7/h4-6H,1-3H3;3-5,9H,6H2,1-2H3
InChIKeyBSFDGMQECWWOJM-UHFFFAOYSA-N
MW340.51 g/mol
LogP4.22
Rot. Bonds4

About methyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol

methyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol (PubChem CID 157445852) has the molecular formula C17H24O3S2 and a molecular weight of 340.51 g/mol. Its IUPAC name is methyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol.

Molecular Properties

Compound Namemethyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol
PubChem CID157445852
Molecular FormulaC17H24O3S2
Molecular Weight340.51 g/mol
Exact Mass340.12
IUPAC Namemethyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol
SMILESCC(C)(CO)c1cccs1.COC(=O)C(C)(C)c1cccs1
InChIInChI=1S/C9H12O2S.C8H12OS/c1-9(2,8(10)11-3)7-5-4-6-12-7;1-8(2,6-9)7-4-3-5-10-7/h4-6H,1-3H3;3-5,9H,6H2,1-2H3
InChIKeyBSFDGMQECWWOJM-UHFFFAOYSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Di(2-thienyl)acetic acid
CID 20443
1-(Thiophen-2-yl)cyclopentane-1-carboxylic acid
CID 23294886
alpha-Methyl-2-thiopheneacetic acid
CID 3016922
2-Methyl-2-(thiophen-2-yl)propanoic acid
CID 19084934
Ethyl 2-methyl-2-(thiophen-2-yl)propanoate
CID 21099804
2-Methyl-2-(4-methylthiophen-2-yl)propanoic acid
CID 66602371
2,3-Dithiophen-2-ylpropanoic acid
CID 236597
Methyl 2-(thiophen-2-yl)propanoate
CID 12819459
2-Methyl-2-(3-methylthiophen-2-yl)propanoic acid
CID 79991745
Tiaprofenic Acid EP Impurity E (Free Base)
CID 10942705
(2S)-2-thiophen-2-ylpropanoic acid
CID 23659864
3-Ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid
CID 68649666

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol?
The IUPAC name of methyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol (CID 157445852) is methyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol.
What is the SMILES notation for methyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol?
The canonical SMILES for methyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol is CC(C)(CO)c1cccs1.COC(=O)C(C)(C)c1cccs1.
What is the InChIKey of methyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol?
The InChIKey is BSFDGMQECWWOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S.C8H12OS/c1-9(2,8(10)11-3)7-5-4-6-12-7;1-8(2,6-9)7-4-3-5-10-7/h4-6H,1-3H3;3-5,9H,6H2,1-2H3.
What are the key properties of methyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol?
methyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol has a molecular weight of 340.51 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-thiophen-2-ylpropanoate;2-methyl-2-thiophen-2-ylpropan-1-ol is sourced from PubChem (CID 157445852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).