methyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate

C10H16F3NO2S — CID 114000385

IUPACmethyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSC(CN)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO2S/c1-16-8(15)4-9(2-3-9)6-17-7(5-14)10(11,12)13/h7H,2-6,14H2,1H3
InChIKeySCDVFCUPQPARJH-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.95
Rot. Bonds6

About methyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 114000385) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is methyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID114000385
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC Namemethyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSC(CN)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO2S/c1-16-8(15)4-9(2-3-9)6-17-7(5-14)10(11,12)13/h7H,2-6,14H2,1H3
InChIKeySCDVFCUPQPARJH-UHFFFAOYSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate (CID 114000385) is methyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSC(CN)C(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is SCDVFCUPQPARJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c1-16-8(15)4-9(2-3-9)6-17-7(5-14)10(11,12)13/h7H,2-6,14H2,1H3.
What are the key properties of methyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 271.30 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-amino-1,1,1-trifluoropropan-2-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114000385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).