1-bromo-8-hexylsulfanyloctane

C14H29BrS — CID 19830738

IUPAC1-bromo-8-hexylsulfanyloctane
SMILESCCCCCCSCCCCCCCCBr
InChIInChI=1S/C14H29BrS/c1-2-3-4-10-13-16-14-11-8-6-5-7-9-12-15/h2-14H2,1H3
InChIKeyOZTPXXPNFINHNB-UHFFFAOYSA-N
MW309.36 g/mol
LogP6.04
Rot. Bonds13

About 1-bromo-8-hexylsulfanyloctane

1-bromo-8-hexylsulfanyloctane (PubChem CID 19830738) has the molecular formula C14H29BrS and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-bromo-8-hexylsulfanyloctane.

Molecular Properties

Compound Name1-bromo-8-hexylsulfanyloctane
PubChem CID19830738
Molecular FormulaC14H29BrS
Molecular Weight309.36 g/mol
Exact Mass308.12
IUPAC Name1-bromo-8-hexylsulfanyloctane
SMILESCCCCCCSCCCCCCCCBr
InChIInChI=1S/C14H29BrS/c1-2-3-4-10-13-16-14-11-8-6-5-7-9-12-15/h2-14H2,1H3
InChIKeyOZTPXXPNFINHNB-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.36
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-propylsulfanylbutane
CID 43445847
1-tetracosylsulfanyloctacosane
CID 87077758
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
1-decylsulfanyldecane;hydrofluoride
CID 174965550

Frequently Asked Questions

What is the IUPAC name of 1-bromo-8-hexylsulfanyloctane?
The IUPAC name of 1-bromo-8-hexylsulfanyloctane (CID 19830738) is 1-bromo-8-hexylsulfanyloctane.
What is the SMILES notation for 1-bromo-8-hexylsulfanyloctane?
The canonical SMILES for 1-bromo-8-hexylsulfanyloctane is CCCCCCSCCCCCCCCBr.
What is the InChIKey of 1-bromo-8-hexylsulfanyloctane?
The InChIKey is OZTPXXPNFINHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29BrS/c1-2-3-4-10-13-16-14-11-8-6-5-7-9-12-15/h2-14H2,1H3.
What are the key properties of 1-bromo-8-hexylsulfanyloctane?
1-bromo-8-hexylsulfanyloctane has a molecular weight of 309.36 g/mol, XLogP of 6.04, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-hexylsulfanyloctane is sourced from PubChem (CID 19830738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).