methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate

C9H11ClO2S2 — CID 117035553

IUPACmethyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate
SMILESCCC(Sc1ccc(Cl)s1)C(=O)OC
InChIInChI=1S/C9H11ClO2S2/c1-3-6(9(11)12-2)13-8-5-4-7(10)14-8/h4-6H,3H2,1-2H3
InChIKeyBPWLUTIMHLGZSC-UHFFFAOYSA-N
MW250.77 g/mol
LogP3.45
Rot. Bonds4

About methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate

methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate (PubChem CID 117035553) has the molecular formula C9H11ClO2S2 and a molecular weight of 250.77 g/mol. Its IUPAC name is methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate
PubChem CID117035553
Molecular FormulaC9H11ClO2S2
Molecular Weight250.77 g/mol
Exact Mass249.99
IUPAC Namemethyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate
SMILESCCC(Sc1ccc(Cl)s1)C(=O)OC
InChIInChI=1S/C9H11ClO2S2/c1-3-6(9(11)12-2)13-8-5-4-7(10)14-8/h4-6H,3H2,1-2H3
InChIKeyBPWLUTIMHLGZSC-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5-chlorothiophen-2-yl)sulfanylacetate
CID 117033998
methyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate
CID 115252983
methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate
CID 116960408
methyl (2S)-2-amino-2-(5-chlorothiophen-2-yl)acetate
CID 12968026
ethyl 2-(5-chlorothiophen-2-yl)sulfanyl-2-methylpropanoate
CID 11715914
methyl 2-(3-methylphenyl)sulfanylbutanoate
CID 54062372
methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
CID 82164885
methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate
CID 97008635
3-(5-chlorothiophen-2-yl)sulfanylbutan-1-amine
CID 117032666
ethyl 2-thiophen-2-ylsulfanylbutanoate
CID 64661658
2-chloro-5-ethylsulfanylthiophene
CID 55269590
methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-hydroxypropanoate
CID 43405378

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate?
The IUPAC name of methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate (CID 117035553) is methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate?
The canonical SMILES for methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate is CCC(Sc1ccc(Cl)s1)C(=O)OC.
What is the InChIKey of methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate?
The InChIKey is BPWLUTIMHLGZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2S2/c1-3-6(9(11)12-2)13-8-5-4-7(10)14-8/h4-6H,3H2,1-2H3.
What are the key properties of methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate?
methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate has a molecular weight of 250.77 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate is sourced from PubChem (CID 117035553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).