2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane

C31H58S — CID 159049660

IUPAC2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane
SMILESCCC1CCC2CCC(C(C)C(C)C(C(C)C)C3CCCC4CCCCC43)C(C)C2C1.S
InChIInChI=1S/C31H56.H2S/c1-7-24-15-16-26-17-18-27(23(6)30(26)19-24)21(4)22(5)31(20(2)3)29-14-10-12-25-11-8-9-13-28(25)29;/h20-31H,7-19H2,1-6H3;1H2
InChIKeyJXCJMHYQDOZTDF-UHFFFAOYSA-N
MW462.87 g/mol
LogP9.74
Rot. Bonds6

About 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane

2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane (PubChem CID 159049660) has the molecular formula C31H58S and a molecular weight of 462.87 g/mol. Its IUPAC name is 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane.

Molecular Properties

Compound Name2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane
PubChem CID159049660
Molecular FormulaC31H58S
Molecular Weight462.87 g/mol
Exact Mass462.43
IUPAC Name2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane
SMILESCCC1CCC2CCC(C(C)C(C)C(C(C)C)C3CCCC4CCCCC43)C(C)C2C1.S
InChIInChI=1S/C31H56.H2S/c1-7-24-15-16-26-17-18-27(23(6)30(26)19-24)21(4)22(5)31(20(2)3)29-14-10-12-25-11-8-9-13-28(25)29;/h20-31H,7-19H2,1-6H3;1H2
InChIKeyJXCJMHYQDOZTDF-UHFFFAOYSA-N
XLogP9.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.87
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane with MolForge

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Related Compounds

1-methyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 142470319
1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 15920170
2-ethyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene
CID 91006589
(3-ethylcyclopentyl)cyclohexane
CID 142208206
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol
CID 166754700
6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552213
2-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58552208
N-[2-(7-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-2-methylpropanamide
CID 174325247
N-[[2-(4-ethylcyclohexyl)cyclopentyl]methyl]-2-methylpropan-1-amine
CID 81028909
1-(3-cyclopentyl-2-methylcyclopentyl)ethanamine
CID 90963271
2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane
CID 123639406
4-ethyl-2-(3-ethylcyclohexyl)cyclohexan-1-amine
CID 81014827

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane?
The IUPAC name of 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane (CID 159049660) is 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane.
What is the SMILES notation for 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane?
The canonical SMILES for 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane is CCC1CCC2CCC(C(C)C(C)C(C(C)C)C3CCCC4CCCCC43)C(C)C2C1.S.
What is the InChIKey of 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane?
The InChIKey is JXCJMHYQDOZTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56.H2S/c1-7-24-15-16-26-17-18-27(23(6)30(26)19-24)21(4)22(5)31(20(2)3)29-14-10-12-25-11-8-9-13-28(25)29;/h20-31H,7-19H2,1-6H3;1H2.
What are the key properties of 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane?
2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane has a molecular weight of 462.87 g/mol, XLogP of 9.74, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3,5-dimethylhexan-2-yl]-7-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;sulfane is sourced from PubChem (CID 159049660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).