2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile

C12H13FN2OS — CID 81182436

IUPAC2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CS(=O)c2cc(N)cc(F)c2)CC1
InChIInChI=1S/C12H13FN2OS/c13-9-5-10(15)7-11(6-9)17(16)8-12(1-2-12)3-4-14/h5-7H,1-3,8,15H2
InChIKeyAOOHKWAHSNBROT-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.21
Rot. Bonds4

About 2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile

2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile (PubChem CID 81182436) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile
PubChem CID81182436
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CS(=O)c2cc(N)cc(F)c2)CC1
InChIInChI=1S/C12H13FN2OS/c13-9-5-10(15)7-11(6-9)17(16)8-12(1-2-12)3-4-14/h5-7H,1-3,8,15H2
InChIKeyAOOHKWAHSNBROT-UHFFFAOYSA-N
XLogP2.21
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile (CID 81182436) is 2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile is N#CCC1(CS(=O)c2cc(N)cc(F)c2)CC1.
What is the InChIKey of 2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile?
The InChIKey is AOOHKWAHSNBROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c13-9-5-10(15)7-11(6-9)17(16)8-12(1-2-12)3-4-14/h5-7H,1-3,8,15H2.
What are the key properties of 2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile?
2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile has a molecular weight of 252.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-amino-5-fluorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 81182436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).