5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate

C11H22O2S2 — CID 175047806

IUPAC5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate
SMILESCC(C)CCCCOC(=O)C(C)(S)CS
InChIInChI=1S/C11H22O2S2/c1-9(2)6-4-5-7-13-10(12)11(3,15)8-14/h9,14-15H,4-8H2,1-3H3
InChIKeyOELGHRLQJPWIIG-UHFFFAOYSA-N
MW250.43 g/mol
LogP2.97
Rot. Bonds7

About 5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate

5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate (PubChem CID 175047806) has the molecular formula C11H22O2S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate.

Molecular Properties

Compound Name5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate
PubChem CID175047806
Molecular FormulaC11H22O2S2
Molecular Weight250.43 g/mol
Exact Mass250.11
IUPAC Name5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate
SMILESCC(C)CCCCOC(=O)C(C)(S)CS
InChIInChI=1S/C11H22O2S2/c1-9(2)6-4-5-7-13-10(12)11(3,15)8-14/h9,14-15H,4-8H2,1-3H3
InChIKeyOELGHRLQJPWIIG-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
CID 174482724
16-methylheptadecyl 2,2,3-trimethylhexanoate
CID 19704601
CID 173452293
CID 173452293
6-methylheptyl 2-sulfanylacetate;neodymium
CID 174534335
4-methylpentyl 3-amino-2,2,3-trimethylbutanoate
CID 65266065
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate
CID 87276617
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
16-methylheptadecyl carbamate
CID 175072884
14-methylpentadecyl carbamate
CID 175375850

Frequently Asked Questions

What is the IUPAC name of 5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate?
The IUPAC name of 5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate (CID 175047806) is 5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate.
What is the SMILES notation for 5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate?
The canonical SMILES for 5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate is CC(C)CCCCOC(=O)C(C)(S)CS.
What is the InChIKey of 5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate?
The InChIKey is OELGHRLQJPWIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S2/c1-9(2)6-4-5-7-13-10(12)11(3,15)8-14/h9,14-15H,4-8H2,1-3H3.
What are the key properties of 5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate?
5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate has a molecular weight of 250.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexyl 2-methyl-2,3-bis(sulfanyl)propanoate is sourced from PubChem (CID 175047806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).