2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid

C10H15BrO2S — CID 118944539

IUPAC2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid
SMILESCCC/C=C(\Br)SC(C(=O)O)=C(C)C
InChIInChI=1S/C10H15BrO2S/c1-4-5-6-8(11)14-9(7(2)3)10(12)13/h6H,4-5H2,1-3H3,(H,12,13)/b8-6+
InChIKeyBGCLPXUFHYQIFN-SOFGYWHQSA-N
MW279.20 g/mol
LogP4.13
Rot. Bonds5

About 2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid

2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid (PubChem CID 118944539) has the molecular formula C10H15BrO2S and a molecular weight of 279.20 g/mol. Its IUPAC name is 2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid
PubChem CID118944539
Molecular FormulaC10H15BrO2S
Molecular Weight279.20 g/mol
Exact Mass278.00
IUPAC Name2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid
SMILESCCC/C=C(\Br)SC(C(=O)O)=C(C)C
InChIInChI=1S/C10H15BrO2S/c1-4-5-6-8(11)14-9(7(2)3)10(12)13/h6H,4-5H2,1-3H3,(H,12,13)/b8-6+
InChIKeyBGCLPXUFHYQIFN-SOFGYWHQSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid?
The IUPAC name of 2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid (CID 118944539) is 2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid?
The canonical SMILES for 2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid is CCC/C=C(\Br)SC(C(=O)O)=C(C)C.
What is the InChIKey of 2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid?
The InChIKey is BGCLPXUFHYQIFN-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H15BrO2S/c1-4-5-6-8(11)14-9(7(2)3)10(12)13/h6H,4-5H2,1-3H3,(H,12,13)/b8-6+.
What are the key properties of 2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid?
2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid has a molecular weight of 279.20 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-bromopent-1-enyl]sulfanyl-3-methylbut-2-enoic acid is sourced from PubChem (CID 118944539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).