5-methyl-5-sulfinohex-2-enoic acid

C7H12O4S — CID 175138177

IUPAC5-methyl-5-sulfinohex-2-enoic acid
SMILESCC(C)(CC=CC(=O)O)S(=O)O
InChIInChI=1S/C7H12O4S/c1-7(2,12(10)11)5-3-4-6(8)9/h3-4H,5H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyBGJWYCZTTOUOCP-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.02
Rot. Bonds4

About 5-methyl-5-sulfinohex-2-enoic acid

5-methyl-5-sulfinohex-2-enoic acid (PubChem CID 175138177) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 5-methyl-5-sulfinohex-2-enoic acid.

Molecular Properties

Compound Name5-methyl-5-sulfinohex-2-enoic acid
PubChem CID175138177
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name5-methyl-5-sulfinohex-2-enoic acid
SMILESCC(C)(CC=CC(=O)O)S(=O)O
InChIInChI=1S/C7H12O4S/c1-7(2,12(10)11)5-3-4-6(8)9/h3-4H,5H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyBGJWYCZTTOUOCP-UHFFFAOYSA-N
XLogP1.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-5,6,6-trimethylhept-2-enoic acid
CID 86133569
(E)-5,5,5-trifluoropent-2-enoic acid
CID 55296417
5-amino-5-methylocta-2,6-dienoic acid
CID 90914622
hepta-2,5-dienedioic acid
CID 74058962
(E)-pent-2-enoic acid
CID 638122
(2E)-6-methylhepta-2,5-dienoic acid
CID 55299219
4-[tert-butyl(dimethyl)silyl]oxybut-2-enoic acid
CID 85272131
(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoic acid
CID 87108753
pent-2-enoic acid;hydrochloride
CID 156883966
(E)-hex-2-enoic acid
CID 5282707
(E)-but-2-enedioic acid;ethanamine
CID 173189224
(Z)-4-(methylamino)but-2-enoic acid
CID 148708866

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-sulfinohex-2-enoic acid?
The IUPAC name of 5-methyl-5-sulfinohex-2-enoic acid (CID 175138177) is 5-methyl-5-sulfinohex-2-enoic acid.
What is the SMILES notation for 5-methyl-5-sulfinohex-2-enoic acid?
The canonical SMILES for 5-methyl-5-sulfinohex-2-enoic acid is CC(C)(CC=CC(=O)O)S(=O)O.
What is the InChIKey of 5-methyl-5-sulfinohex-2-enoic acid?
The InChIKey is BGJWYCZTTOUOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-7(2,12(10)11)5-3-4-6(8)9/h3-4H,5H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 5-methyl-5-sulfinohex-2-enoic acid?
5-methyl-5-sulfinohex-2-enoic acid has a molecular weight of 192.24 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-sulfinohex-2-enoic acid is sourced from PubChem (CID 175138177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).