(1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane

C15H28OS2 — CID 159683090

IUPAC(1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane
SMILESCSS[C@@H](CCCCC(C)C)OCC#CC(C)C
InChIInChI=1S/C15H28OS2/c1-13(2)9-6-7-11-15(18-17-5)16-12-8-10-14(3)4/h13-15H,6-7,9,11-12H2,1-5H3/t15-/m0/s1
InChIKeyRMVQJECDOMOZBL-HNNXBMFYSA-N
MW288.52 g/mol
LogP5.22
Rot. Bonds9

About (1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane

(1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane (PubChem CID 159683090) has the molecular formula C15H28OS2 and a molecular weight of 288.52 g/mol. Its IUPAC name is (1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane.

Molecular Properties

Compound Name(1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane
PubChem CID159683090
Molecular FormulaC15H28OS2
Molecular Weight288.52 g/mol
Exact Mass288.16
IUPAC Name(1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane
SMILESCSS[C@@H](CCCCC(C)C)OCC#CC(C)C
InChIInChI=1S/C15H28OS2/c1-13(2)9-6-7-11-15(18-17-5)16-12-8-10-14(3)4/h13-15H,6-7,9,11-12H2,1-5H3/t15-/m0/s1
InChIKeyRMVQJECDOMOZBL-HNNXBMFYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-7-(5-methylhexoxy)hept-3-yne
CID 159032312
2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane
CID 161212195
N,5-dimethyl-N-[3-(4-methylpent-2-ynoxy)butyl]hexan-2-amine
CID 177134759
tris(2,7-dimethyloctane);ethane;methane
CID 159869544
(6S)-2,6,9-trimethyldec-3-yne
CID 159280612
2,7-dimethyloctane;2,4,6-trimethylheptane
CID 160877277
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169267178
4-methyl-1-propan-2-yloxypent-2-yne;2-methyl-1-propan-2-yloxypropane;4-methyl-N-propan-2-ylpent-2-yn-1-amine
CID 159921747
4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide
CID 163413309
5-methylhexane-1-thiol
CID 18699074

Frequently Asked Questions

What is the IUPAC name of (1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane?
The IUPAC name of (1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane (CID 159683090) is (1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane.
What is the SMILES notation for (1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane?
The canonical SMILES for (1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane is CSS[C@@H](CCCCC(C)C)OCC#CC(C)C.
What is the InChIKey of (1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane?
The InChIKey is RMVQJECDOMOZBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H28OS2/c1-13(2)9-6-7-11-15(18-17-5)16-12-8-10-14(3)4/h13-15H,6-7,9,11-12H2,1-5H3/t15-/m0/s1.
What are the key properties of (1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane?
(1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane has a molecular weight of 288.52 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-methyl-1-(methyldisulfanyl)-1-(4-methylpent-2-ynoxy)heptane is sourced from PubChem (CID 159683090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).