[(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium

C10H19ClNO4S+ — CID 140584377

IUPAC[(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium
SMILESCC(C)(C)OC(=O)C[C@H]([NH3+])/C=C(\Cl)S(C)(=O)=O
InChIInChI=1S/C10H18ClNO4S/c1-10(2,3)16-9(13)6-7(12)5-8(11)17(4,14)15/h5,7H,6,12H2,1-4H3/p+1/b8-5+/t7-/m1/s1
InChIKeyFCYSQYFLONXLRI-KBUNYLKBSA-O
MW284.79 g/mol
LogP0.45
Rot. Bonds4

About [(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium

[(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium (PubChem CID 140584377) has the molecular formula C10H19ClNO4S+ and a molecular weight of 284.79 g/mol. Its IUPAC name is [(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium.

Molecular Properties

Compound Name[(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium
PubChem CID140584377
Molecular FormulaC10H19ClNO4S+
Molecular Weight284.79 g/mol
Exact Mass284.07
IUPAC Name[(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium
SMILESCC(C)(C)OC(=O)C[C@H]([NH3+])/C=C(\Cl)S(C)(=O)=O
InChIInChI=1S/C10H18ClNO4S/c1-10(2,3)16-9(13)6-7(12)5-8(11)17(4,14)15/h5,7H,6,12H2,1-4H3/p+1/b8-5+/t7-/m1/s1
InChIKeyFCYSQYFLONXLRI-KBUNYLKBSA-O
XLogP0.45
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium with MolForge

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Related Compounds

[(E,3S)-1-methoxy-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium
CID 58206121
ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate
CID 88542458
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
(3S)-3-amino-5-chloro-5-methylsulfonylpent-4-enoic acid
CID 123340822
tert-butyl (3R)-3-aminohex-4-enoate
CID 2733827
tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate
CID 126677609
tert-butyl (3S)-3-hydroxy-6-oxohexanoate
CID 166706842
tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate
CID 86054073
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl (3R)-3-methylpentanoate
CID 158245009
(2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82813422

Frequently Asked Questions

What is the IUPAC name of [(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium?
The IUPAC name of [(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium (CID 140584377) is [(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium.
What is the SMILES notation for [(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium?
The canonical SMILES for [(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium is CC(C)(C)OC(=O)C[C@H]([NH3+])/C=C(\Cl)S(C)(=O)=O.
What is the InChIKey of [(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium?
The InChIKey is FCYSQYFLONXLRI-KBUNYLKBSA-O. The full InChI is InChI=1S/C10H18ClNO4S/c1-10(2,3)16-9(13)6-7(12)5-8(11)17(4,14)15/h5,7H,6,12H2,1-4H3/p+1/b8-5+/t7-/m1/s1.
What are the key properties of [(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium?
[(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium has a molecular weight of 284.79 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]azanium is sourced from PubChem (CID 140584377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).