ethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine

C21H29NS — CID 91277980

IUPACethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine
SMILESCC.CC.NCC1=CCCc2cc(Sc3ccccc3)ccc21
InChIInChI=1S/C17H17NS.2C2H6/c18-12-14-6-4-5-13-11-16(9-10-17(13)14)19-15-7-2-1-3-8-15;2*1-2/h1-3,6-11H,4-5,12,18H2;2*1-2H3
InChIKeyRXBOXISFFMBSNS-UHFFFAOYSA-N
MW327.54 g/mol
LogP6.18
Rot. Bonds3

About ethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine

ethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine (PubChem CID 91277980) has the molecular formula C21H29NS and a molecular weight of 327.54 g/mol. Its IUPAC name is ethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine.

Molecular Properties

Compound Nameethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine
PubChem CID91277980
Molecular FormulaC21H29NS
Molecular Weight327.54 g/mol
Exact Mass327.20
IUPAC Nameethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine
SMILESCC.CC.NCC1=CCCc2cc(Sc3ccccc3)ccc21
InChIInChI=1S/C17H17NS.2C2H6/c18-12-14-6-4-5-13-11-16(9-10-17(13)14)19-15-7-2-1-3-8-15;2*1-2/h1-3,6-11H,4-5,12,18H2;2*1-2H3
InChIKeyRXBOXISFFMBSNS-UHFFFAOYSA-N
XLogP6.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine?
The IUPAC name of ethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine (CID 91277980) is ethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine.
What is the SMILES notation for ethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine?
The canonical SMILES for ethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine is CC.CC.NCC1=CCCc2cc(Sc3ccccc3)ccc21.
What is the InChIKey of ethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine?
The InChIKey is RXBOXISFFMBSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS.2C2H6/c18-12-14-6-4-5-13-11-16(9-10-17(13)14)19-15-7-2-1-3-8-15;2*1-2/h1-3,6-11H,4-5,12,18H2;2*1-2H3.
What are the key properties of ethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine?
ethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine has a molecular weight of 327.54 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6-phenylsulfanyl-3,4-dihydronaphthalen-1-yl)methanamine is sourced from PubChem (CID 91277980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).