2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid

C12H22O3S — CID 103032609

IUPAC2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCOC(C)(C)CCSCC1(CC(=O)O)CC1
InChIInChI=1S/C12H22O3S/c1-11(2,15-3)6-7-16-9-12(4-5-12)8-10(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyZICRNTPIJYDKEA-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.79
Rot. Bonds8

About 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 103032609) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID103032609
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCOC(C)(C)CCSCC1(CC(=O)O)CC1
InChIInChI=1S/C12H22O3S/c1-11(2,15-3)6-7-16-9-12(4-5-12)8-10(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyZICRNTPIJYDKEA-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776455
2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65442891
2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid
CID 65441692
2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid
CID 114471353
2-(3-methoxy-3-methylbutyl)sulfanylethanol
CID 102975050
2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65442716
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
2-[1-(2,2-difluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65442124
methyl 2-[1-(2-ethylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107775995
methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate
CID 107776475
2-[1-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 115696833
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid (CID 103032609) is 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid is COC(C)(C)CCSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is ZICRNTPIJYDKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-11(2,15-3)6-7-16-9-12(4-5-12)8-10(13)14/h4-9H2,1-3H3,(H,13,14).
What are the key properties of 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 246.37 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 103032609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).