2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane

C15H30S2 — CID 131996531

IUPAC2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane
SMILESCCCC(C)CC1(CCCC(C)C)SCCS1
InChIInChI=1S/C15H30S2/c1-5-7-14(4)12-15(16-10-11-17-15)9-6-8-13(2)3/h13-14H,5-12H2,1-4H3
InChIKeyZRULOXKMXJWJIL-UHFFFAOYSA-N
MW274.54 g/mol
LogP5.82
Rot. Bonds8

About 2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane

2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane (PubChem CID 131996531) has the molecular formula C15H30S2 and a molecular weight of 274.54 g/mol. Its IUPAC name is 2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane.

Molecular Properties

Compound Name2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane
PubChem CID131996531
Molecular FormulaC15H30S2
Molecular Weight274.54 g/mol
Exact Mass274.18
IUPAC Name2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane
SMILESCCCC(C)CC1(CCCC(C)C)SCCS1
InChIInChI=1S/C15H30S2/c1-5-7-14(4)12-15(16-10-11-17-15)9-6-8-13(2)3/h13-14H,5-12H2,1-4H3
InChIKeyZRULOXKMXJWJIL-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.54
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,6,10,14,19,23-hexamethylhexacosane
CID 6428620
2,9,13-trimethylhexadecane
CID 123827297
2-methylhexane;3-methylhexane
CID 123646192
2-methyloctane;4-methyloctane;nonane
CID 160563952
4-methylheptane
CID 91413347
4-methylheptane
CID 11512
2-methylpentane
CID 7892
2-methylhexane;hydrochloride
CID 172797630
ethanamine;2-methylpentane
CID 143240474
2-methylhexane;propane
CID 143695748
4-methylheptane;pentane
CID 142501546
2-methylhexane;dihydrate
CID 155319003

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane?
The IUPAC name of 2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane (CID 131996531) is 2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane.
What is the SMILES notation for 2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane?
The canonical SMILES for 2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane is CCCC(C)CC1(CCCC(C)C)SCCS1.
What is the InChIKey of 2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane?
The InChIKey is ZRULOXKMXJWJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30S2/c1-5-7-14(4)12-15(16-10-11-17-15)9-6-8-13(2)3/h13-14H,5-12H2,1-4H3.
What are the key properties of 2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane?
2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane has a molecular weight of 274.54 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane is sourced from PubChem (CID 131996531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).