2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane

C30H58O2S — CID 54258088

IUPAC2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane
SMILESCCC(C)C(CCCCCC1CCCCO1)SC(CCCCCC1CCCCO1)C(C)CC
InChIInChI=1S/C30H58O2S/c1-5-25(3)29(21-11-7-9-17-27-19-13-15-23-31-27)33-30(26(4)6-2)22-12-8-10-18-28-20-14-16-24-32-28/h25-30H,5-24H2,1-4H3
InChIKeyRBMFVODRFOEZNT-UHFFFAOYSA-N
MW482.86 g/mol
LogP9.59
Rot. Bonds18

About 2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane

2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane (PubChem CID 54258088) has the molecular formula C30H58O2S and a molecular weight of 482.86 g/mol. Its IUPAC name is 2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane.

Molecular Properties

Compound Name2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane
PubChem CID54258088
Molecular FormulaC30H58O2S
Molecular Weight482.86 g/mol
Exact Mass482.42
IUPAC Name2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane
SMILESCCC(C)C(CCCCCC1CCCCO1)SC(CCCCCC1CCCCO1)C(C)CC
InChIInChI=1S/C30H58O2S/c1-5-25(3)29(21-11-7-9-17-27-19-13-15-23-31-27)33-30(26(4)6-2)22-12-8-10-18-28-20-14-16-24-32-28/h25-30H,5-24H2,1-4H3
InChIKeyRBMFVODRFOEZNT-UHFFFAOYSA-N
XLogP9.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.86
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[14-(3-methylbutylsulfanyl)tetradecyl]oxane
CID 23326719
1-(oxan-2-yl)nonan-3-amine
CID 115833397
2-(10-ethylsulfanyldecyl)oxane
CID 23326782
2-(5-bromoheptyl)oxolane
CID 65166211
2-(5-chloro-4-methylheptyl)oxolane
CID 65165898
2-(6-bromo-7-methyloctyl)oxolane
CID 65165254
2-(14-hexylsulfanyltetradecyl)oxane
CID 23326746
2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane
CID 66589278
2-[4-[5-(oxolan-2-yl)pentan-2-ylsulfanyl]pentyl]oxolane
CID 54448834
2-[3-(oxan-2-yl)propyl]oxane
CID 71182925
N,5-dimethyl-1-(oxolan-2-yl)heptan-4-amine
CID 65164663
2-tetradecyloxolane
CID 10683364

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane?
The IUPAC name of 2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane (CID 54258088) is 2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane.
What is the SMILES notation for 2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane?
The canonical SMILES for 2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane is CCC(C)C(CCCCCC1CCCCO1)SC(CCCCCC1CCCCO1)C(C)CC.
What is the InChIKey of 2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane?
The InChIKey is RBMFVODRFOEZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O2S/c1-5-25(3)29(21-11-7-9-17-27-19-13-15-23-31-27)33-30(26(4)6-2)22-12-8-10-18-28-20-14-16-24-32-28/h25-30H,5-24H2,1-4H3.
What are the key properties of 2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane?
2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane has a molecular weight of 482.86 g/mol, XLogP of 9.59, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane is sourced from PubChem (CID 54258088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).