9-pentylsulfanylnonane-1-thiol

C14H30S2 — CID 107766456

IUPAC9-pentylsulfanylnonane-1-thiol
SMILESCCCCCSCCCCCCCCCS
InChIInChI=1S/C14H30S2/c1-2-3-10-13-16-14-11-8-6-4-5-7-9-12-15/h15H,2-14H2,1H3
InChIKeyJFRJRHIVWOYGOY-UHFFFAOYSA-N
MW262.53 g/mol
LogP5.57
Rot. Bonds13

About 9-pentylsulfanylnonane-1-thiol

9-pentylsulfanylnonane-1-thiol (PubChem CID 107766456) has the molecular formula C14H30S2 and a molecular weight of 262.53 g/mol. Its IUPAC name is 9-pentylsulfanylnonane-1-thiol.

Molecular Properties

Compound Name9-pentylsulfanylnonane-1-thiol
PubChem CID107766456
Molecular FormulaC14H30S2
Molecular Weight262.53 g/mol
Exact Mass262.18
IUPAC Name9-pentylsulfanylnonane-1-thiol
SMILESCCCCCSCCCCCCCCCS
InChIInChI=1S/C14H30S2/c1-2-3-10-13-16-14-11-8-6-4-5-7-9-12-15/h15H,2-14H2,1H3
InChIKeyJFRJRHIVWOYGOY-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-dodecylsulfanylethanethiol
CID 19846581
tris(2-dodecylsulfanylethanethiol);stibane
CID 173397568
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-tetracosylsulfanyltetracosane
CID 14647813
1-octadecylsulfanyloctacosane
CID 87077538
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanyltetradecane
CID 87077491

Frequently Asked Questions

What is the IUPAC name of 9-pentylsulfanylnonane-1-thiol?
The IUPAC name of 9-pentylsulfanylnonane-1-thiol (CID 107766456) is 9-pentylsulfanylnonane-1-thiol.
What is the SMILES notation for 9-pentylsulfanylnonane-1-thiol?
The canonical SMILES for 9-pentylsulfanylnonane-1-thiol is CCCCCSCCCCCCCCCS.
What is the InChIKey of 9-pentylsulfanylnonane-1-thiol?
The InChIKey is JFRJRHIVWOYGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S2/c1-2-3-10-13-16-14-11-8-6-4-5-7-9-12-15/h15H,2-14H2,1H3.
What are the key properties of 9-pentylsulfanylnonane-1-thiol?
9-pentylsulfanylnonane-1-thiol has a molecular weight of 262.53 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pentylsulfanylnonane-1-thiol is sourced from PubChem (CID 107766456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).