pentyl 4,4-bis(sulfanyl)butanoate

C9H18O2S2 — CID 57234757

IUPACpentyl 4,4-bis(sulfanyl)butanoate
SMILESCCCCCOC(=O)CCC(S)S
InChIInChI=1S/C9H18O2S2/c1-2-3-4-7-11-8(10)5-6-9(12)13/h9,12-13H,2-7H2,1H3
InChIKeyKKEXCCFHHFMVOP-UHFFFAOYSA-N
MW222.37 g/mol
LogP2.69
Rot. Bonds7

About pentyl 4,4-bis(sulfanyl)butanoate

pentyl 4,4-bis(sulfanyl)butanoate (PubChem CID 57234757) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is pentyl 4,4-bis(sulfanyl)butanoate.

Molecular Properties

Compound Namepentyl 4,4-bis(sulfanyl)butanoate
PubChem CID57234757
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC Namepentyl 4,4-bis(sulfanyl)butanoate
SMILESCCCCCOC(=O)CCC(S)S
InChIInChI=1S/C9H18O2S2/c1-2-3-4-7-11-8(10)5-6-9(12)13/h9,12-13H,2-7H2,1H3
InChIKeyKKEXCCFHHFMVOP-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze pentyl 4,4-bis(sulfanyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
dihexyl (2R)-2-aminopentanedioate
CID 87498981
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
pentyl butanoate
CID 10890
dihexadecyl butanedioate
CID 3572854
pentyl hexanoate
CID 10886
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
nonyl 4-methyldodecanoate
CID 135391572

Frequently Asked Questions

What is the IUPAC name of pentyl 4,4-bis(sulfanyl)butanoate?
The IUPAC name of pentyl 4,4-bis(sulfanyl)butanoate (CID 57234757) is pentyl 4,4-bis(sulfanyl)butanoate.
What is the SMILES notation for pentyl 4,4-bis(sulfanyl)butanoate?
The canonical SMILES for pentyl 4,4-bis(sulfanyl)butanoate is CCCCCOC(=O)CCC(S)S.
What is the InChIKey of pentyl 4,4-bis(sulfanyl)butanoate?
The InChIKey is KKEXCCFHHFMVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S2/c1-2-3-4-7-11-8(10)5-6-9(12)13/h9,12-13H,2-7H2,1H3.
What are the key properties of pentyl 4,4-bis(sulfanyl)butanoate?
pentyl 4,4-bis(sulfanyl)butanoate has a molecular weight of 222.37 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4,4-bis(sulfanyl)butanoate is sourced from PubChem (CID 57234757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).