(propyltrisulfanyl) 4-methylhexanoate

C10H20O2S3 — CID 175105577

IUPAC(propyltrisulfanyl) 4-methylhexanoate
SMILESCCCSSSOC(=O)CCC(C)CC
InChIInChI=1S/C10H20O2S3/c1-4-8-13-15-14-12-10(11)7-6-9(3)5-2/h9H,4-8H2,1-3H3
InChIKeyFOWBCFRDPRROAC-UHFFFAOYSA-N
MW268.47 g/mol
LogP4.71
Rot. Bonds9

About (propyltrisulfanyl) 4-methylhexanoate

(propyltrisulfanyl) 4-methylhexanoate (PubChem CID 175105577) has the molecular formula C10H20O2S3 and a molecular weight of 268.47 g/mol. Its IUPAC name is (propyltrisulfanyl) 4-methylhexanoate.

Molecular Properties

Compound Name(propyltrisulfanyl) 4-methylhexanoate
PubChem CID175105577
Molecular FormulaC10H20O2S3
Molecular Weight268.47 g/mol
Exact Mass268.06
IUPAC Name(propyltrisulfanyl) 4-methylhexanoate
SMILESCCCSSSOC(=O)CCC(C)CC
InChIInChI=1S/C10H20O2S3/c1-4-8-13-15-14-12-10(11)7-6-9(3)5-2/h9H,4-8H2,1-3H3
InChIKeyFOWBCFRDPRROAC-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bromo 4-methylhexanoate
CID 174730777
butan-2-yl 4-methylhexanoate
CID 137387388
2-hydroxypropyl 4-methylhexanoate
CID 21247511
8-methyldecane-4,5-dione
CID 141348222
methyl (Z)-3,4,7-trimethylnon-3-enoate
CID 121441015
4-methyl-N-tridecylhexanamide
CID 89162842
dimethyl 4-methylheptanedioate
CID 521222
bis(3-methylpentyl) pentanedioate
CID 91706840
8-methyldecanoyl 8-methyldecanoate
CID 175714678
3-methylpentyl dodecanoate
CID 102295141
methyl 23-methylpentacosanoate
CID 15047975
methyl (18R)-18-methylicosanoate
CID 102237844

Frequently Asked Questions

What is the IUPAC name of (propyltrisulfanyl) 4-methylhexanoate?
The IUPAC name of (propyltrisulfanyl) 4-methylhexanoate (CID 175105577) is (propyltrisulfanyl) 4-methylhexanoate.
What is the SMILES notation for (propyltrisulfanyl) 4-methylhexanoate?
The canonical SMILES for (propyltrisulfanyl) 4-methylhexanoate is CCCSSSOC(=O)CCC(C)CC.
What is the InChIKey of (propyltrisulfanyl) 4-methylhexanoate?
The InChIKey is FOWBCFRDPRROAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S3/c1-4-8-13-15-14-12-10(11)7-6-9(3)5-2/h9H,4-8H2,1-3H3.
What are the key properties of (propyltrisulfanyl) 4-methylhexanoate?
(propyltrisulfanyl) 4-methylhexanoate has a molecular weight of 268.47 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (propyltrisulfanyl) 4-methylhexanoate is sourced from PubChem (CID 175105577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).