2-nonadecan-9-yl-1,3-dithiane

C23H46S2 — CID 134218690

IUPAC2-nonadecan-9-yl-1,3-dithiane
SMILESCCCCCCCCCCC(CCCCCCCC)C1SCCCS1
InChIInChI=1S/C23H46S2/c1-3-5-7-9-11-12-14-16-19-22(23-24-20-17-21-25-23)18-15-13-10-8-6-4-2/h22-23H,3-21H2,1-2H3
InChIKeyBBTNURLAAWWVCP-UHFFFAOYSA-N
MW386.76 g/mol
LogP9.08
Rot. Bonds17

About 2-nonadecan-9-yl-1,3-dithiane

2-nonadecan-9-yl-1,3-dithiane (PubChem CID 134218690) has the molecular formula C23H46S2 and a molecular weight of 386.76 g/mol. Its IUPAC name is 2-nonadecan-9-yl-1,3-dithiane.

Molecular Properties

Compound Name2-nonadecan-9-yl-1,3-dithiane
PubChem CID134218690
Molecular FormulaC23H46S2
Molecular Weight386.76 g/mol
Exact Mass386.30
IUPAC Name2-nonadecan-9-yl-1,3-dithiane
SMILESCCCCCCCCCCC(CCCCCCCC)C1SCCCS1
InChIInChI=1S/C23H46S2/c1-3-5-7-9-11-12-14-16-19-22(23-24-20-17-21-25-23)18-15-13-10-8-6-4-2/h22-23H,3-21H2,1-2H3
InChIKeyBBTNURLAAWWVCP-UHFFFAOYSA-N
XLogP9.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.76
LogP ≤ 59.08
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

(3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol
CID 101215122
2-[(2S)-2-methyloctyl]-1,3-dithiane
CID 11447987
1-(thiolan-2-yl)hexan-1-amine
CID 80622704
hexadecan-8-ylcyclohexane
CID 91510029
2-octan-4-ylthiolane
CID 163811177
undecan-5-ylcyclohexane
CID 524419
nonan-3-ylcyclopentane
CID 19893531
2-cyclopentyl-N-propylundecan-1-amine
CID 115926613
2-cyclopentyl-N-propyldecan-1-amine
CID 112569910
1-chlorododecan-2-ylcyclopentane
CID 112570395
2-dodecan-5-yl-1,3-dioxane
CID 174238614
2-cyclopentyloctan-1-amine
CID 112569591

Frequently Asked Questions

What is the IUPAC name of 2-nonadecan-9-yl-1,3-dithiane?
The IUPAC name of 2-nonadecan-9-yl-1,3-dithiane (CID 134218690) is 2-nonadecan-9-yl-1,3-dithiane.
What is the SMILES notation for 2-nonadecan-9-yl-1,3-dithiane?
The canonical SMILES for 2-nonadecan-9-yl-1,3-dithiane is CCCCCCCCCCC(CCCCCCCC)C1SCCCS1.
What is the InChIKey of 2-nonadecan-9-yl-1,3-dithiane?
The InChIKey is BBTNURLAAWWVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46S2/c1-3-5-7-9-11-12-14-16-19-22(23-24-20-17-21-25-23)18-15-13-10-8-6-4-2/h22-23H,3-21H2,1-2H3.
What are the key properties of 2-nonadecan-9-yl-1,3-dithiane?
2-nonadecan-9-yl-1,3-dithiane has a molecular weight of 386.76 g/mol, XLogP of 9.08, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonadecan-9-yl-1,3-dithiane is sourced from PubChem (CID 134218690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).