(Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol

C12H13F2NOS — CID 88904674

IUPAC(Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol
SMILESN/C(=C\S)c1cc(F)c(OCC2CC2)c(F)c1
InChIInChI=1S/C12H13F2NOS/c13-9-3-8(11(15)6-17)4-10(14)12(9)16-5-7-1-2-7/h3-4,6-7,17H,1-2,5,15H2/b11-6-
InChIKeyYREWMFWHPDAZQL-WDZFZDKYSA-N
MW257.30 g/mol
LogP2.94
Rot. Bonds4

About (Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol

(Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol (PubChem CID 88904674) has the molecular formula C12H13F2NOS and a molecular weight of 257.30 g/mol. Its IUPAC name is (Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol.

Molecular Properties

Compound Name(Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol
PubChem CID88904674
Molecular FormulaC12H13F2NOS
Molecular Weight257.30 g/mol
Exact Mass257.07
IUPAC Name(Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol
SMILESN/C(=C\S)c1cc(F)c(OCC2CC2)c(F)c1
InChIInChI=1S/C12H13F2NOS/c13-9-3-8(11(15)6-17)4-10(14)12(9)16-5-7-1-2-7/h3-4,6-7,17H,1-2,5,15H2/b11-6-
InChIKeyYREWMFWHPDAZQL-WDZFZDKYSA-N
XLogP2.94
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopropylmethoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81285641
4-(cyclopentylmethoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81283453
5-(bromomethyl)-2-(cyclopropylmethoxy)-1,3-difluorobenzene
CID 79887966
4-(cyclopropylmethoxy)-3-fluorobenzenecarbothioamide
CID 43658073
2-(cyclopropylmethoxy)-3,5-difluorobenzonitrile
CID 69036852
3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881568
1-bromo-2-(cyclopropylmethoxy)-5-ethenyl-3-fluorobenzene
CID 171109232
2-cyano-N-[4-(cyclobutylmethoxy)-3,5-difluorophenyl]acetamide
CID 168521390
4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide
CID 106201734
(Z)-2-amino-2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethenethiol
CID 88904477
[4-(cyclopropylmethoxymethoxy)-3,5-difluorophenyl]methanol
CID 106929822
3-amino-1-[2-(cyclopropylmethoxy)-3-fluorophenyl]propan-1-one
CID 117346682

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol?
The IUPAC name of (Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol (CID 88904674) is (Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol.
What is the SMILES notation for (Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol?
The canonical SMILES for (Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol is N/C(=C\S)c1cc(F)c(OCC2CC2)c(F)c1.
What is the InChIKey of (Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol?
The InChIKey is YREWMFWHPDAZQL-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H13F2NOS/c13-9-3-8(11(15)6-17)4-10(14)12(9)16-5-7-1-2-7/h3-4,6-7,17H,1-2,5,15H2/b11-6-.
What are the key properties of (Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol?
(Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol has a molecular weight of 257.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-2-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]ethenethiol is sourced from PubChem (CID 88904674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).