butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane

C16H27NS — CID 174027827

IUPACbutyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane
SMILESCCCCS(C)(C)CCC1=C/N=C\C=C/C=C1C
InChIInChI=1S/C16H27NS/c1-5-6-12-18(3,4)13-10-16-14-17-11-8-7-9-15(16)2/h7-9,11,14H,5-6,10,12-13H2,1-4H3/b8-7-,9-7?,11-8-,15-9?,16-14?,16-15?,17-11-,17-14?
InChIKeyPXZFPGVKJMSIOZ-PKVAHXPUSA-N
MW265.47 g/mol
LogP4.71
Rot. Bonds6

About butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane

butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane (PubChem CID 174027827) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane.

Molecular Properties

Compound Namebutyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane
PubChem CID174027827
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Namebutyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane
SMILESCCCCS(C)(C)CCC1=C/N=C\C=C/C=C1C
InChIInChI=1S/C16H27NS/c1-5-6-12-18(3,4)13-10-16-14-17-11-8-7-9-15(16)2/h7-9,11,14H,5-6,10,12-13H2,1-4H3/b8-7-,9-7?,11-8-,15-9?,16-14?,16-15?,17-11-,17-14?
InChIKeyPXZFPGVKJMSIOZ-PKVAHXPUSA-N
XLogP4.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane?
The IUPAC name of butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane (CID 174027827) is butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane.
What is the SMILES notation for butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane?
The canonical SMILES for butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane is CCCCS(C)(C)CCC1=C/N=C\C=C/C=C1C.
What is the InChIKey of butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane?
The InChIKey is PXZFPGVKJMSIOZ-PKVAHXPUSA-N. The full InChI is InChI=1S/C16H27NS/c1-5-6-12-18(3,4)13-10-16-14-17-11-8-7-9-15(16)2/h7-9,11,14H,5-6,10,12-13H2,1-4H3/b8-7-,9-7?,11-8-,15-9?,16-14?,16-15?,17-11-,17-14?.
What are the key properties of butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane?
butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane has a molecular weight of 265.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-λ4-sulfane is sourced from PubChem (CID 174027827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).