(E)-2-methylpent-2-enethioate

C6H9OS- — CID 6365955

IUPAC(E)-2-methylpent-2-enethioate
SMILESCC/C=C(\C)C(=O)[S-]
InChIInChI=1S/C6H10OS/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1/b5-4+
InChIKeyFPJKAUKBCNVMFL-SNAWJCMRSA-M
MW129.20 g/mol
LogP1.42
Rot. Bonds2

About (E)-2-methylpent-2-enethioate

(E)-2-methylpent-2-enethioate (PubChem CID 6365955) has the molecular formula C6H9OS- and a molecular weight of 129.20 g/mol. Its IUPAC name is (E)-2-methylpent-2-enethioate.

Molecular Properties

Compound Name(E)-2-methylpent-2-enethioate
PubChem CID6365955
Molecular FormulaC6H9OS-
Molecular Weight129.20 g/mol
Exact Mass129.04
IUPAC Name(E)-2-methylpent-2-enethioate
SMILESCC/C=C(\C)C(=O)[S-]
InChIInChI=1S/C6H10OS/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1/b5-4+
InChIKeyFPJKAUKBCNVMFL-SNAWJCMRSA-M
XLogP1.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methylpent-2-enoate
CID 7006461
CID 158703292
CID 158703292
2-methylpent-2-enamide
CID 66895957
(E)-N-(diaminomethylidene)-2-methylpent-2-enamide
CID 90783206
(Z)-N,N,2-trimethylpent-2-enamide
CID 23256688
ethyl (E)-2-methylpent-2-enoate
CID 6436311
methanediimine;bis(2-methylpent-2-enoic acid)
CID 173345731
hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium
CID 87439670
N,N-dimethylethanamine;2-methylpent-2-enamide
CID 172721563
chloromethyl 2-methylpent-2-enoate
CID 174869785
propane;propan-2-one
CID 90822370

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylpent-2-enethioate?
The IUPAC name of (E)-2-methylpent-2-enethioate (CID 6365955) is (E)-2-methylpent-2-enethioate.
What is the SMILES notation for (E)-2-methylpent-2-enethioate?
The canonical SMILES for (E)-2-methylpent-2-enethioate is CC/C=C(\C)C(=O)[S-].
What is the InChIKey of (E)-2-methylpent-2-enethioate?
The InChIKey is FPJKAUKBCNVMFL-SNAWJCMRSA-M. The full InChI is InChI=1S/C6H10OS/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1/b5-4+.
What are the key properties of (E)-2-methylpent-2-enethioate?
(E)-2-methylpent-2-enethioate has a molecular weight of 129.20 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylpent-2-enethioate is sourced from PubChem (CID 6365955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).