ethane;2-methylazepane;3-methylthiane

C17H39NS — CID 144551088

IUPACethane;2-methylazepane;3-methylthiane
SMILESCC.CC.CC1CCCCCN1.CC1CCCSC1
InChIInChI=1S/C7H15N.C6H12S.2C2H6/c1-7-5-3-2-4-6-8-7;1-6-3-2-4-7-5-6;2*1-2/h7-8H,2-6H2,1H3;6H,2-5H2,1H3;2*1-2H3
InChIKeyCEEVFADFBZZJOZ-UHFFFAOYSA-N
MW289.57 g/mol
LogP5.74
Rot. Bonds

About ethane;2-methylazepane;3-methylthiane

ethane;2-methylazepane;3-methylthiane (PubChem CID 144551088) has the molecular formula C17H39NS and a molecular weight of 289.57 g/mol. Its IUPAC name is ethane;2-methylazepane;3-methylthiane.

Molecular Properties

Compound Nameethane;2-methylazepane;3-methylthiane
PubChem CID144551088
Molecular FormulaC17H39NS
Molecular Weight289.57 g/mol
Exact Mass289.28
IUPAC Nameethane;2-methylazepane;3-methylthiane
SMILESCC.CC.CC1CCCCCN1.CC1CCCSC1
InChIInChI=1S/C7H15N.C6H12S.2C2H6/c1-7-5-3-2-4-6-8-7;1-6-3-2-4-7-5-6;2*1-2/h7-8H,2-6H2,1H3;6H,2-5H2,1H3;2*1-2H3
InChIKeyCEEVFADFBZZJOZ-UHFFFAOYSA-N
XLogP5.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylazepane;3-methylthiane?
The IUPAC name of ethane;2-methylazepane;3-methylthiane (CID 144551088) is ethane;2-methylazepane;3-methylthiane.
What is the SMILES notation for ethane;2-methylazepane;3-methylthiane?
The canonical SMILES for ethane;2-methylazepane;3-methylthiane is CC.CC.CC1CCCCCN1.CC1CCCSC1.
What is the InChIKey of ethane;2-methylazepane;3-methylthiane?
The InChIKey is CEEVFADFBZZJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N.C6H12S.2C2H6/c1-7-5-3-2-4-6-8-7;1-6-3-2-4-7-5-6;2*1-2/h7-8H,2-6H2,1H3;6H,2-5H2,1H3;2*1-2H3.
What are the key properties of ethane;2-methylazepane;3-methylthiane?
ethane;2-methylazepane;3-methylthiane has a molecular weight of 289.57 g/mol, XLogP of 5.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylazepane;3-methylthiane is sourced from PubChem (CID 144551088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).