(E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid

C10H17NO3S — CID 131237495

IUPAC(E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid
SMILESCC1(C)CCN(/C=C/C(=O)O)CCS1=O
InChIInChI=1S/C10H17NO3S/c1-10(2)4-6-11(5-3-9(12)13)7-8-15(10)14/h3,5H,4,6-8H2,1-2H3,(H,12,13)/b5-3+
InChIKeyBJIVGMVUIUNCQV-HWKANZROSA-N
MW231.32 g/mol
LogP0.82
Rot. Bonds2

About (E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid

(E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid (PubChem CID 131237495) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is (E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid
PubChem CID131237495
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name(E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid
SMILESCC1(C)CCN(/C=C/C(=O)O)CCS1=O
InChIInChI=1S/C10H17NO3S/c1-10(2)4-6-11(5-3-9(12)13)7-8-15(10)14/h3,5H,4,6-8H2,1-2H3,(H,12,13)/b5-3+
InChIKeyBJIVGMVUIUNCQV-HWKANZROSA-N
XLogP0.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid (CID 131237495) is (E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid is CC1(C)CCN(/C=C/C(=O)O)CCS1=O.
What is the InChIKey of (E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid?
The InChIKey is BJIVGMVUIUNCQV-HWKANZROSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-10(2)4-6-11(5-3-9(12)13)7-8-15(10)14/h3,5H,4,6-8H2,1-2H3,(H,12,13)/b5-3+.
What are the key properties of (E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid?
(E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid has a molecular weight of 231.32 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid is sourced from PubChem (CID 131237495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).