4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene

C17H32S — CID 123814941

IUPAC4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene
SMILESCSCC1C(C)(C)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C17H32S/c1-15(2)9-7-10-17(5)13(15)8-11-16(3,4)14(17)12-18-6/h13-14H,7-12H2,1-6H3
InChIKeyPKNAUWDUBPCQGM-UHFFFAOYSA-N
MW268.51 g/mol
LogP5.62
Rot. Bonds2

About 4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene

4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene (PubChem CID 123814941) has the molecular formula C17H32S and a molecular weight of 268.51 g/mol. Its IUPAC name is 4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene
PubChem CID123814941
Molecular FormulaC17H32S
Molecular Weight268.51 g/mol
Exact Mass268.22
IUPAC Name4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene
SMILESCSCC1C(C)(C)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C17H32S/c1-15(2)9-7-10-17(5)13(15)8-11-16(3,4)14(17)12-18-6/h13-14H,7-12H2,1-6H3
InChIKeyPKNAUWDUBPCQGM-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
The IUPAC name of 4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene (CID 123814941) is 4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene.
What is the SMILES notation for 4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
The canonical SMILES for 4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene is CSCC1C(C)(C)CCC2C(C)(C)CCCC21C.
What is the InChIKey of 4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
The InChIKey is PKNAUWDUBPCQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32S/c1-15(2)9-7-10-17(5)13(15)8-11-16(3,4)14(17)12-18-6/h13-14H,7-12H2,1-6H3.
What are the key properties of 4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene has a molecular weight of 268.51 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene is sourced from PubChem (CID 123814941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).