S-propyl 4-methyl-3-methylidenehexanethioate

C11H20OS — CID 146646991

IUPACS-propyl 4-methyl-3-methylidenehexanethioate
SMILESC=C(CC(=O)SCCC)C(C)CC
InChIInChI=1S/C11H20OS/c1-5-7-13-11(12)8-10(4)9(3)6-2/h9H,4-8H2,1-3H3
InChIKeyXXNYQTGVKPTZCI-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.65
Rot. Bonds6

About S-propyl 4-methyl-3-methylidenehexanethioate

S-propyl 4-methyl-3-methylidenehexanethioate (PubChem CID 146646991) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is S-propyl 4-methyl-3-methylidenehexanethioate.

Molecular Properties

Compound NameS-propyl 4-methyl-3-methylidenehexanethioate
PubChem CID146646991
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC NameS-propyl 4-methyl-3-methylidenehexanethioate
SMILESC=C(CC(=O)SCCC)C(C)CC
InChIInChI=1S/C11H20OS/c1-5-7-13-11(12)8-10(4)9(3)6-2/h9H,4-8H2,1-3H3
InChIKeyXXNYQTGVKPTZCI-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-methylidenehexanoic acid
CID 55301020
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995
bis(propylsulfanyl)methanone
CID 536266
10-methyl-9-methylidenedodecan-3-one
CID 123893300
S-[2-(2-methylbutanoylamino)butyl] ethanethioate
CID 22091047
CID 50923072
CID 50923072
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
CID 129026244
S-(3-oxopent-4-enyl) 2-methylbutanethioate
CID 139751843
6-methyl-5-methylideneoctanal
CID 172617044
1-prop-1-en-2-ylsulfanylpropane
CID 118361917
propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate
CID 129026438

Frequently Asked Questions

What is the IUPAC name of S-propyl 4-methyl-3-methylidenehexanethioate?
The IUPAC name of S-propyl 4-methyl-3-methylidenehexanethioate (CID 146646991) is S-propyl 4-methyl-3-methylidenehexanethioate.
What is the SMILES notation for S-propyl 4-methyl-3-methylidenehexanethioate?
The canonical SMILES for S-propyl 4-methyl-3-methylidenehexanethioate is C=C(CC(=O)SCCC)C(C)CC.
What is the InChIKey of S-propyl 4-methyl-3-methylidenehexanethioate?
The InChIKey is XXNYQTGVKPTZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-5-7-13-11(12)8-10(4)9(3)6-2/h9H,4-8H2,1-3H3.
What are the key properties of S-propyl 4-methyl-3-methylidenehexanethioate?
S-propyl 4-methyl-3-methylidenehexanethioate has a molecular weight of 200.35 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl 4-methyl-3-methylidenehexanethioate is sourced from PubChem (CID 146646991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).