methyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate

C15H18O3S2 — CID 107778084

IUPACmethyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ccc(C#CCO)s2)CC1
InChIInChI=1S/C15H18O3S2/c1-18-14(17)9-15(6-7-15)11-19-10-13-5-4-12(20-13)3-2-8-16/h4-5,16H,6-11H2,1H3
InChIKeyIKOGXTLKIUGJOD-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.67
Rot. Bonds6

About methyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778084) has the molecular formula C15H18O3S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is methyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107778084
Molecular FormulaC15H18O3S2
Molecular Weight310.44 g/mol
Exact Mass310.07
IUPAC Namemethyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ccc(C#CCO)s2)CC1
InChIInChI=1S/C15H18O3S2/c1-18-14(17)9-15(6-7-15)11-19-10-13-5-4-12(20-13)3-2-8-16/h4-5,16H,6-11H2,1H3
InChIKeyIKOGXTLKIUGJOD-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate (CID 107778084) is methyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2ccc(C#CCO)s2)CC1.
What is the InChIKey of methyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is IKOGXTLKIUGJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S2/c1-18-14(17)9-15(6-7-15)11-19-10-13-5-4-12(20-13)3-2-8-16/h4-5,16H,6-11H2,1H3.
What are the key properties of methyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 310.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).