1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane

C14H30OS2 — CID 87210973

IUPAC1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane
SMILESCCCCCSC(C)OC(C)SCCCCC
InChIInChI=1S/C14H30OS2/c1-5-7-9-11-16-13(3)15-14(4)17-12-10-8-6-2/h13-14H,5-12H2,1-4H3
InChIKeyORXDBUHICMMTAM-UHFFFAOYSA-N
MW278.53 g/mol
LogP5.54
Rot. Bonds12

About 1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane

1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane (PubChem CID 87210973) has the molecular formula C14H30OS2 and a molecular weight of 278.53 g/mol. Its IUPAC name is 1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane.

Molecular Properties

Compound Name1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane
PubChem CID87210973
Molecular FormulaC14H30OS2
Molecular Weight278.53 g/mol
Exact Mass278.17
IUPAC Name1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane
SMILESCCCCCSC(C)OC(C)SCCCCC
InChIInChI=1S/C14H30OS2/c1-5-7-9-11-16-13(3)15-14(4)17-12-10-8-6-2/h13-14H,5-12H2,1-4H3
InChIKeyORXDBUHICMMTAM-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(1-ethoxyethylsulfanyl)dodecane
CID 173426954
tris(1-dodecylsulfanylethyl) phosphate
CID 87744810
tris(1-hexylsulfanylethyl) phosphate
CID 87744029
1-octylsulfanylethyl hydrogen carbonate
CID 19418291
1-hexadecylsulfanylethyl dihydrogen phosphate
CID 140560713
1-dodecylsulfanylethoxy dihydrogen phosphate
CID 87744640
1-[(2S)-2-[(2R)-1-hexylsulfanylpropan-2-yl]oxypropyl]sulfanylhexane
CID 27255783
1-(difluoromethylsulfanyl)hexane
CID 162535464
hexane;tetrahydrochloride
CID 18520801
1-(2-hexylsulfanylpropylsulfanyl)hexane
CID 4232997
1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane
CID 152715253
1-(1-dodecylsulfanylbutylsulfanyl)dodecane
CID 21446623

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane?
The IUPAC name of 1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane (CID 87210973) is 1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane.
What is the SMILES notation for 1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane?
The canonical SMILES for 1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane is CCCCCSC(C)OC(C)SCCCCC.
What is the InChIKey of 1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane?
The InChIKey is ORXDBUHICMMTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30OS2/c1-5-7-9-11-16-13(3)15-14(4)17-12-10-8-6-2/h13-14H,5-12H2,1-4H3.
What are the key properties of 1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane?
1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane has a molecular weight of 278.53 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane is sourced from PubChem (CID 87210973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).