2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane

C22H42OS — CID 23326667

IUPAC2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane
SMILESCCCCCCCC1(CSCCCCCCC2CCCCO2)CC1
InChIInChI=1S/C22H42OS/c1-2-3-4-6-10-15-22(16-17-22)20-24-19-12-7-5-8-13-21-14-9-11-18-23-21/h21H,2-20H2,1H3
InChIKeyCTPJYHGKVHVCOD-UHFFFAOYSA-N
MW354.64 g/mol
LogP7.38
Rot. Bonds15

About 2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane

2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane (PubChem CID 23326667) has the molecular formula C22H42OS and a molecular weight of 354.64 g/mol. Its IUPAC name is 2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane.

Molecular Properties

Compound Name2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane
PubChem CID23326667
Molecular FormulaC22H42OS
Molecular Weight354.64 g/mol
Exact Mass354.30
IUPAC Name2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane
SMILESCCCCCCCC1(CSCCCCCCC2CCCCO2)CC1
InChIInChI=1S/C22H42OS/c1-2-3-4-6-10-15-22(16-17-22)20-24-19-12-7-5-8-13-21-14-9-11-18-23-21/h21H,2-20H2,1H3
InChIKeyCTPJYHGKVHVCOD-UHFFFAOYSA-N
XLogP7.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.64
LogP ≤ 57.38
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane?
The IUPAC name of 2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane (CID 23326667) is 2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane.
What is the SMILES notation for 2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane?
The canonical SMILES for 2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane is CCCCCCCC1(CSCCCCCCC2CCCCO2)CC1.
What is the InChIKey of 2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane?
The InChIKey is CTPJYHGKVHVCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42OS/c1-2-3-4-6-10-15-22(16-17-22)20-24-19-12-7-5-8-13-21-14-9-11-18-23-21/h21H,2-20H2,1H3.
What are the key properties of 2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane?
2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane has a molecular weight of 354.64 g/mol, XLogP of 7.38, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1-heptylcyclopropyl)methylsulfanyl]hexyl]oxane is sourced from PubChem (CID 23326667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).