3-nonan-3-ylsulfanylnonane

C18H38S — CID 54313022

IUPAC3-nonan-3-ylsulfanylnonane
SMILESCCCCCCC(CC)SC(CC)CCCCCC
InChIInChI=1S/C18H38S/c1-5-9-11-13-15-17(7-3)19-18(8-4)16-14-12-10-6-2/h17-18H,5-16H2,1-4H3
InChIKeySMFKHVIMXKGJJS-UHFFFAOYSA-N
MW286.57 g/mol
LogP7.22
Rot. Bonds14

About 3-nonan-3-ylsulfanylnonane

3-nonan-3-ylsulfanylnonane (PubChem CID 54313022) has the molecular formula C18H38S and a molecular weight of 286.57 g/mol. Its IUPAC name is 3-nonan-3-ylsulfanylnonane.

Molecular Properties

Compound Name3-nonan-3-ylsulfanylnonane
PubChem CID54313022
Molecular FormulaC18H38S
Molecular Weight286.57 g/mol
Exact Mass286.27
IUPAC Name3-nonan-3-ylsulfanylnonane
SMILESCCCCCCC(CC)SC(CC)CCCCCC
InChIInChI=1S/C18H38S/c1-5-9-11-13-15-17(7-3)19-18(8-4)16-14-12-10-6-2/h17-18H,5-16H2,1-4H3
InChIKeySMFKHVIMXKGJJS-UHFFFAOYSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.57
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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pentadecan-3-ylsulfanylbenzene
CID 22237783
tritriactan-3-amine;hydrochloride
CID 173389490
1,2-bis(methylsulfanyl)pentacosane
CID 528999
1,2-bis(methylsulfanyl)octane
CID 54304137
3-dodecan-3-ylsulfanylpropanoic acid
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bis(heptane);hydrochloride
CID 160833718
nonadecane;hydrochloride
CID 172821128

Frequently Asked Questions

What is the IUPAC name of 3-nonan-3-ylsulfanylnonane?
The IUPAC name of 3-nonan-3-ylsulfanylnonane (CID 54313022) is 3-nonan-3-ylsulfanylnonane.
What is the SMILES notation for 3-nonan-3-ylsulfanylnonane?
The canonical SMILES for 3-nonan-3-ylsulfanylnonane is CCCCCCC(CC)SC(CC)CCCCCC.
What is the InChIKey of 3-nonan-3-ylsulfanylnonane?
The InChIKey is SMFKHVIMXKGJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38S/c1-5-9-11-13-15-17(7-3)19-18(8-4)16-14-12-10-6-2/h17-18H,5-16H2,1-4H3.
What are the key properties of 3-nonan-3-ylsulfanylnonane?
3-nonan-3-ylsulfanylnonane has a molecular weight of 286.57 g/mol, XLogP of 7.22, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonan-3-ylsulfanylnonane is sourced from PubChem (CID 54313022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).