1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane

C14H24S2 — CID 91249241

IUPAC1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane
SMILESCSCSCC12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C14H24S2/c1-13-4-11-3-12(5-13)7-14(6-11,8-13)9-16-10-15-2/h11-12H,3-10H2,1-2H3
InChIKeyIYGFSJJANKIDKS-UHFFFAOYSA-N
MW256.48 g/mol
LogP4.65
Rot. Bonds4

About 1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane

1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane (PubChem CID 91249241) has the molecular formula C14H24S2 and a molecular weight of 256.48 g/mol. Its IUPAC name is 1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane.

Molecular Properties

Compound Name1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane
PubChem CID91249241
Molecular FormulaC14H24S2
Molecular Weight256.48 g/mol
Exact Mass256.13
IUPAC Name1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane
SMILESCSCSCC12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C14H24S2/c1-13-4-11-3-12(5-13)7-14(6-11,8-13)9-16-10-15-2/h11-12H,3-10H2,1-2H3
InChIKeyIYGFSJJANKIDKS-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-1-adamantyl)methanethiol
CID 91806704
2-(3-methyl-1-adamantyl)acetate
CID 5175229
2-[methyl-[(3-methyl-1-adamantyl)methyl]amino]ethanol
CID 113408982
1-N-methyl-2-N-[(3-methyl-1-adamantyl)methyl]propane-1,2-diamine
CID 113407228
1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid
CID 123591688
(3-methyl-1-adamantyl)phosphane
CID 14906503
1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane
CID 158375543
2-bromoethyl 2-(3-methyl-1-adamantyl)acetate
CID 15124082
4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid
CID 102121116
[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol
CID 98043737
adamantane;1-methyladamantane
CID 53425859
O-(3-methyl-1-adamantyl) methylsulfanylmethanethioate
CID 2802821

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane?
The IUPAC name of 1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane (CID 91249241) is 1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane.
What is the SMILES notation for 1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane?
The canonical SMILES for 1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane is CSCSCC12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of 1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane?
The InChIKey is IYGFSJJANKIDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24S2/c1-13-4-11-3-12(5-13)7-14(6-11,8-13)9-16-10-15-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane?
1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane has a molecular weight of 256.48 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane is sourced from PubChem (CID 91249241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).