methyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate

C16H20O3S2 — CID 107778085

IUPACmethyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2sccc2C#CCCO)CC1
InChIInChI=1S/C16H20O3S2/c1-19-15(18)10-16(6-7-16)12-20-11-14-13(5-9-21-14)4-2-3-8-17/h5,9,17H,3,6-8,10-12H2,1H3
InChIKeyTZFVAICPQPWNAW-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.06
Rot. Bonds7

About methyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778085) has the molecular formula C16H20O3S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is methyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107778085
Molecular FormulaC16H20O3S2
Molecular Weight324.47 g/mol
Exact Mass324.09
IUPAC Namemethyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2sccc2C#CCCO)CC1
InChIInChI=1S/C16H20O3S2/c1-19-15(18)10-16(6-7-16)12-20-11-14-13(5-9-21-14)4-2-3-8-17/h5,9,17H,3,6-8,10-12H2,1H3
InChIKeyTZFVAICPQPWNAW-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.06
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-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate (CID 107778085) is methyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2sccc2C#CCCO)CC1.
What is the InChIKey of methyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is TZFVAICPQPWNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S2/c1-19-15(18)10-16(6-7-16)12-20-11-14-13(5-9-21-14)4-2-3-8-17/h5,9,17H,3,6-8,10-12H2,1H3.
What are the key properties of methyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 324.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).