2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C16H30S — CID 58719040

IUPAC2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCSCC1CCC2CC(C)CCC2C1
InChIInChI=1S/C16H30S/c1-3-4-9-17-12-14-6-8-15-10-13(2)5-7-16(15)11-14/h13-16H,3-12H2,1-2H3
InChIKeyFMMDWHRQXOMFRL-UHFFFAOYSA-N
MW254.48 g/mol
LogP5.37
Rot. Bonds5

About 2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 58719040) has the molecular formula C16H30S and a molecular weight of 254.48 g/mol. Its IUPAC name is 2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID58719040
Molecular FormulaC16H30S
Molecular Weight254.48 g/mol
Exact Mass254.21
IUPAC Name2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCSCC1CCC2CC(C)CCC2C1
InChIInChI=1S/C16H30S/c1-3-4-9-17-12-14-6-8-15-10-13(2)5-7-16(15)11-14/h13-16H,3-12H2,1-2H3
InChIKeyFMMDWHRQXOMFRL-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-Difluorocyclohexyl)methylsulfanylmethyl]-1,3-dimethylcyclohexane
CID 145833026
Thiagonane
CID 129775710
1-Ethylsulfanyl-1-hexyl-4-(4-pentylcyclohexyl)cyclohexane
CID 20075621
4-Pentyl-4'-heptyl-4'-ethylthiobicyclohexane
CID 20075700
1-Butylsulfanyl-1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 20075735
1-Ethylsulfanyl-1-methyl-4-(4-pentylcyclohexyl)cyclohexane
CID 20075805
1-Hexylsulfanyl-1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 20075899
1-Methyl-4-(4-propylcyclohexyl)-1-propylsulfanylcyclohexane
CID 20075913
1-Methyl-4-(4-pentylcyclohexyl)-1-pentylsulfanylcyclohexane
CID 20075954
1-Ethylsulfanyl-4-(4-pentylcyclohexyl)-1-propylcyclohexane
CID 20075958
1-Ethylsulfanyl-1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 20075977
1-Ethylsulfanyl-1-octyl-4-(4-pentylcyclohexyl)cyclohexane
CID 20076008

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 58719040) is 2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCSCC1CCC2CC(C)CCC2C1.
What is the InChIKey of 2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is FMMDWHRQXOMFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30S/c1-3-4-9-17-12-14-6-8-15-10-13(2)5-7-16(15)11-14/h13-16H,3-12H2,1-2H3.
What are the key properties of 2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 254.48 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 58719040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).