methyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate

C15H26O3S — CID 114000240

IUPACmethyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(O)CC2CCCC2)CC1
InChIInChI=1S/C15H26O3S/c1-18-14(17)9-15(6-7-15)11-19-10-13(16)8-12-4-2-3-5-12/h12-13,16H,2-11H2,1H3
InChIKeyIHPQVIWHZJKKEJ-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.00
Rot. Bonds8

About methyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 114000240) has the molecular formula C15H26O3S and a molecular weight of 286.44 g/mol. Its IUPAC name is methyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID114000240
Molecular FormulaC15H26O3S
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Namemethyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(O)CC2CCCC2)CC1
InChIInChI=1S/C15H26O3S/c1-18-14(17)9-15(6-7-15)11-19-10-13(16)8-12-4-2-3-5-12/h12-13,16H,2-11H2,1H3
InChIKeyIHPQVIWHZJKKEJ-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[(3-amino-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778117
methyl 2-[1-[(2-amino-2-cyclopropylethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778479
methyl 2-amino-3-(3-cyclopentyl-2-hydroxypropyl)sulfanylpropanoate
CID 103158740
methyl 2-[1-(2-oxoethylsulfanylmethyl)cyclopropyl]acetate
CID 107777676
methyl 2-[1-[[2-(cycloheptylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107775985
methyl 2-[1-[(2-cyclopropyl-2-oxoethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777664
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate
CID 114000508
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate
CID 107777659
methyl 2-[1-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107775920
methyl 2-[1-(cyclopentylmethylsulfinylmethyl)cyclopropyl]acetate
CID 107777736

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate (CID 114000240) is methyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCC(O)CC2CCCC2)CC1.
What is the InChIKey of methyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is IHPQVIWHZJKKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3S/c1-18-14(17)9-15(6-7-15)11-19-10-13(16)8-12-4-2-3-5-12/h12-13,16H,2-11H2,1H3.
What are the key properties of methyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 286.44 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-cyclopentyl-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114000240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).