methyl 3,3-bis(pentylsulfanyl)propanoate

C14H28O2S2 — CID 171487312

IUPACmethyl 3,3-bis(pentylsulfanyl)propanoate
SMILESCCCCCSC(CC(=O)OC)SCCCCC
InChIInChI=1S/C14H28O2S2/c1-4-6-8-10-17-14(12-13(15)16-3)18-11-9-7-5-2/h14H,4-12H2,1-3H3
InChIKeyVLVXERSGDJJLRM-UHFFFAOYSA-N
MW292.51 g/mol
LogP4.72
Rot. Bonds12

About methyl 3,3-bis(pentylsulfanyl)propanoate

methyl 3,3-bis(pentylsulfanyl)propanoate (PubChem CID 171487312) has the molecular formula C14H28O2S2 and a molecular weight of 292.51 g/mol. Its IUPAC name is methyl 3,3-bis(pentylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3-bis(pentylsulfanyl)propanoate
PubChem CID171487312
Molecular FormulaC14H28O2S2
Molecular Weight292.51 g/mol
Exact Mass292.15
IUPAC Namemethyl 3,3-bis(pentylsulfanyl)propanoate
SMILESCCCCCSC(CC(=O)OC)SCCCCC
InChIInChI=1S/C14H28O2S2/c1-4-6-8-10-17-14(12-13(15)16-3)18-11-9-7-5-2/h14H,4-12H2,1-3H3
InChIKeyVLVXERSGDJJLRM-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-bis(pentylsulfanyl)propanoate?
The IUPAC name of methyl 3,3-bis(pentylsulfanyl)propanoate (CID 171487312) is methyl 3,3-bis(pentylsulfanyl)propanoate.
What is the SMILES notation for methyl 3,3-bis(pentylsulfanyl)propanoate?
The canonical SMILES for methyl 3,3-bis(pentylsulfanyl)propanoate is CCCCCSC(CC(=O)OC)SCCCCC.
What is the InChIKey of methyl 3,3-bis(pentylsulfanyl)propanoate?
The InChIKey is VLVXERSGDJJLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S2/c1-4-6-8-10-17-14(12-13(15)16-3)18-11-9-7-5-2/h14H,4-12H2,1-3H3.
What are the key properties of methyl 3,3-bis(pentylsulfanyl)propanoate?
methyl 3,3-bis(pentylsulfanyl)propanoate has a molecular weight of 292.51 g/mol, XLogP of 4.72, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-bis(pentylsulfanyl)propanoate is sourced from PubChem (CID 171487312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).