3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one

C11H20OS — CID 58215483

IUPAC3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one
SMILESCC/C=C\CSCC(=O)C(C)(C)C
InChIInChI=1S/C11H20OS/c1-5-6-7-8-13-9-10(12)11(2,3)4/h6-7H,5,8-9H2,1-4H3/b7-6-
InChIKeyMOGHQODOOKABGJ-SREVYHEPSA-N
MW200.35 g/mol
LogP3.30
Rot. Bonds5

About 3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one

3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one (PubChem CID 58215483) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one
PubChem CID58215483
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one
SMILESCC/C=C\CSCC(=O)C(C)(C)C
InChIInChI=1S/C11H20OS/c1-5-6-7-8-13-9-10(12)11(2,3)4/h6-7H,5,8-9H2,1-4H3/b7-6-
InChIKeyMOGHQODOOKABGJ-SREVYHEPSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one (CID 58215483) is 3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one is CC/C=C\CSCC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one?
The InChIKey is MOGHQODOOKABGJ-SREVYHEPSA-N. The full InChI is InChI=1S/C11H20OS/c1-5-6-7-8-13-9-10(12)11(2,3)4/h6-7H,5,8-9H2,1-4H3/b7-6-.
What are the key properties of 3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one?
3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one has a molecular weight of 200.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(Z)-pent-2-enyl]sulfanylbutan-2-one is sourced from PubChem (CID 58215483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).