1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane

C39H56ClNS — CID 162010411

IUPAC1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane
SMILESCC.CC1CCN(C)CC1.Cc1ccc(C)s1.Cc1ccc2c(Cl)c(C)ccc2c1.Cc1ccc2c(c1)CCC(C)C2
InChIInChI=1S/C12H11Cl.C12H16.C7H15N.C6H8S.C2H6/c1-8-3-6-11-10(7-8)5-4-9(2)12(11)13;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-7-3-5-8(2)6-4-7;1-5-3-4-6(2)7-5;1-2/h3-7H,1-2H3;3,5,7,10H,4,6,8H2,1-2H3;7H,3-6H2,1-2H3;3-4H,1-2H3;1-2H3
InChIKeyYTJXNPZKJJLCKV-UHFFFAOYSA-N
MW606.40 g/mol
LogP11.97
Rot. Bonds

About 1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane

1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane (PubChem CID 162010411) has the molecular formula C39H56ClNS and a molecular weight of 606.40 g/mol. Its IUPAC name is 1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane.

Molecular Properties

Compound Name1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane
PubChem CID162010411
Molecular FormulaC39H56ClNS
Molecular Weight606.40 g/mol
Exact Mass605.38
IUPAC Name1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane
SMILESCC.CC1CCN(C)CC1.Cc1ccc(C)s1.Cc1ccc2c(Cl)c(C)ccc2c1.Cc1ccc2c(c1)CCC(C)C2
InChIInChI=1S/C12H11Cl.C12H16.C7H15N.C6H8S.C2H6/c1-8-3-6-11-10(7-8)5-4-9(2)12(11)13;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-7-3-5-8(2)6-4-7;1-5-3-4-6(2)7-5;1-2/h3-7H,1-2H3;3,5,7,10H,4,6,8H2,1-2H3;7H,3-6H2,1-2H3;3-4H,1-2H3;1-2H3
InChIKeyYTJXNPZKJJLCKV-UHFFFAOYSA-N
XLogP11.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.40
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane?
The IUPAC name of 1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane (CID 162010411) is 1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane.
What is the SMILES notation for 1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane?
The canonical SMILES for 1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane is CC.CC1CCN(C)CC1.Cc1ccc(C)s1.Cc1ccc2c(Cl)c(C)ccc2c1.Cc1ccc2c(c1)CCC(C)C2.
What is the InChIKey of 1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane?
The InChIKey is YTJXNPZKJJLCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl.C12H16.C7H15N.C6H8S.C2H6/c1-8-3-6-11-10(7-8)5-4-9(2)12(11)13;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-7-3-5-8(2)6-4-7;1-5-3-4-6(2)7-5;1-2/h3-7H,1-2H3;3,5,7,10H,4,6,8H2,1-2H3;7H,3-6H2,1-2H3;3-4H,1-2H3;1-2H3.
What are the key properties of 1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane?
1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane has a molecular weight of 606.40 g/mol, XLogP of 11.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,6-dimethylnaphthalene;1,4-dimethylpiperidine;2,6-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethylthiophene;ethane is sourced from PubChem (CID 162010411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).