(Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide

C8H14FNOS — CID 138569238

IUPAC(Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide
SMILESC/C(F)=C(\C)C(=O)NC(C)(C)S
InChIInChI=1S/C8H14FNOS/c1-5(6(2)9)7(11)10-8(3,4)12/h12H,1-4H3,(H,10,11)/b6-5-
InChIKeyXVOXNUMVPYRLTN-WAYWQWQTSA-N
MW191.27 g/mol
LogP2.03
Rot. Bonds2

About (Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide

(Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide (PubChem CID 138569238) has the molecular formula C8H14FNOS and a molecular weight of 191.27 g/mol. Its IUPAC name is (Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide.

Molecular Properties

Compound Name(Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide
PubChem CID138569238
Molecular FormulaC8H14FNOS
Molecular Weight191.27 g/mol
Exact Mass191.08
IUPAC Name(Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide
SMILESC/C(F)=C(\C)C(=O)NC(C)(C)S
InChIInChI=1S/C8H14FNOS/c1-5(6(2)9)7(11)10-8(3,4)12/h12H,1-4H3,(H,10,11)/b6-5-
InChIKeyXVOXNUMVPYRLTN-WAYWQWQTSA-N
XLogP2.03
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylpropan-2-ylurea
CID 174193064
ethane;(Z)-4-fluoro-3-methylpent-3-en-2-one
CID 162375654
2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
CID 76991668
acetic acid;2-methyl-2-sulfanylpropanoic acid
CID 175079730
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 104873644
3,4-diamino-N-(2-aminopropan-2-yl)-2-methylbut-2-enamide
CID 173258768
(Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167347
2,3-dimethyl-4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid
CID 77014818
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107847570
N-(2,2-dimethylpropyl)-2-fluoroprop-2-enamide
CID 155070864
acetyl fluoride;hydrochloride
CID 157205007
tert-butylcarbamothioic S-acid
CID 10394051

Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide?
The IUPAC name of (Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide (CID 138569238) is (Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide.
What is the SMILES notation for (Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide?
The canonical SMILES for (Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide is C/C(F)=C(\C)C(=O)NC(C)(C)S.
What is the InChIKey of (Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide?
The InChIKey is XVOXNUMVPYRLTN-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H14FNOS/c1-5(6(2)9)7(11)10-8(3,4)12/h12H,1-4H3,(H,10,11)/b6-5-.
What are the key properties of (Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide?
(Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide has a molecular weight of 191.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-2-methyl-N-(2-sulfanylpropan-2-yl)but-2-enamide is sourced from PubChem (CID 138569238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).