CID 5483976

C14H27O2S — CID 5483976

IUPAC—
SMILESCCCCCCCCCCCCOC(=O)C[S]
InChIInChI=1S/C14H27O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(15)13-17/h2-13H2,1H3
InChIKeyPJUXKOGIZUFMRL-UHFFFAOYSA-N
MW259.43 g/mol
LogP4.65
Rot. Bonds12

About CID 5483976

CID 5483976 (PubChem CID 5483976) has the molecular formula C14H27O2S and a molecular weight of 259.43 g/mol.

Molecular Properties

Compound NameCID 5483976
PubChem CID5483976
Molecular FormulaC14H27O2S
Molecular Weight259.43 g/mol
Exact Mass259.17
IUPAC Name—
SMILESCCCCCCCCCCCCOC(=O)C[S]
InChIInChI=1S/C14H27O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(15)13-17/h2-13H2,1H3
InChIKeyPJUXKOGIZUFMRL-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004
tetradecyl nonanoate
CID 19767258
7-O-decyl 1-O-heptyl heptanedioate
CID 91718231
nonyl pentanoate
CID 568602

Frequently Asked Questions

What is the IUPAC name of CID 5483976?
The IUPAC name of CID 5483976 (CID 5483976) is not available.
What is the SMILES notation for CID 5483976?
The canonical SMILES for CID 5483976 is CCCCCCCCCCCCOC(=O)C[S].
What is the InChIKey of CID 5483976?
The InChIKey is PJUXKOGIZUFMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(15)13-17/h2-13H2,1H3.
What are the key properties of CID 5483976?
CID 5483976 has a molecular weight of 259.43 g/mol, XLogP of 4.65, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 5483976 is sourced from PubChem (CID 5483976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).