2-hexyl-2-oct-7-ynyl-1,3-dithiolane

C17H30S2 — CID 71409527

IUPAC2-hexyl-2-oct-7-ynyl-1,3-dithiolane
SMILESC#CCCCCCCC1(CCCCCC)SCCS1
InChIInChI=1S/C17H30S2/c1-3-5-7-9-10-12-14-17(18-15-16-19-17)13-11-8-6-4-2/h1H,4-16H2,2H3
InChIKeyKRRFGQPJJXPBHV-UHFFFAOYSA-N
MW298.56 g/mol
LogP6.11
Rot. Bonds11

About 2-hexyl-2-oct-7-ynyl-1,3-dithiolane

2-hexyl-2-oct-7-ynyl-1,3-dithiolane (PubChem CID 71409527) has the molecular formula C17H30S2 and a molecular weight of 298.56 g/mol. Its IUPAC name is 2-hexyl-2-oct-7-ynyl-1,3-dithiolane.

Molecular Properties

Compound Name2-hexyl-2-oct-7-ynyl-1,3-dithiolane
PubChem CID71409527
Molecular FormulaC17H30S2
Molecular Weight298.56 g/mol
Exact Mass298.18
IUPAC Name2-hexyl-2-oct-7-ynyl-1,3-dithiolane
SMILESC#CCCCCCCC1(CCCCCC)SCCS1
InChIInChI=1S/C17H30S2/c1-3-5-7-9-10-12-14-17(18-15-16-19-17)13-11-8-6-4-2/h1H,4-16H2,2H3
InChIKeyKRRFGQPJJXPBHV-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.56
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

oct-1-yne
CID 19597608
CID 172706336
CID 172706336
2-heptyl-2-oct-7-ynyl-1,3-dioxolane
CID 57412166
2-hexyl-2-oct-7-ynyl-1,3-dioxolane
CID 71517735
hept-1-yne;nonadeca-6,8-diyne
CID 91221383
cis-(1S,2R)-1-decyl-2-hept-6-ynylcyclopropane
CID 11119363
11-hexoxyundec-1-yne
CID 89349998
but-1-yne;hexane
CID 18785170
heptatriaconta-1,36-diyne
CID 58527209
trideca-1,12-diyne
CID 13119526
9-(hexoxymethoxy)non-1-yne
CID 156529681
nonadec-18-yn-8-one
CID 142782006

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-oct-7-ynyl-1,3-dithiolane?
The IUPAC name of 2-hexyl-2-oct-7-ynyl-1,3-dithiolane (CID 71409527) is 2-hexyl-2-oct-7-ynyl-1,3-dithiolane.
What is the SMILES notation for 2-hexyl-2-oct-7-ynyl-1,3-dithiolane?
The canonical SMILES for 2-hexyl-2-oct-7-ynyl-1,3-dithiolane is C#CCCCCCCC1(CCCCCC)SCCS1.
What is the InChIKey of 2-hexyl-2-oct-7-ynyl-1,3-dithiolane?
The InChIKey is KRRFGQPJJXPBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30S2/c1-3-5-7-9-10-12-14-17(18-15-16-19-17)13-11-8-6-4-2/h1H,4-16H2,2H3.
What are the key properties of 2-hexyl-2-oct-7-ynyl-1,3-dithiolane?
2-hexyl-2-oct-7-ynyl-1,3-dithiolane has a molecular weight of 298.56 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-oct-7-ynyl-1,3-dithiolane is sourced from PubChem (CID 71409527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).