(3-methyl-1-adamantyl)methanethiol

C12H20S — CID 91806704

IUPAC(3-methyl-1-adamantyl)methanethiol
SMILESCC12CC3CC(C1)CC(CS)(C3)C2
InChIInChI=1S/C12H20S/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)8-13/h9-10,13H,2-8H2,1H3
InChIKeyCHXYMGGGBCGGOE-UHFFFAOYSA-N
MW196.36 g/mol
LogP3.52
Rot. Bonds1

About (3-methyl-1-adamantyl)methanethiol

(3-methyl-1-adamantyl)methanethiol (PubChem CID 91806704) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is (3-methyl-1-adamantyl)methanethiol.

Molecular Properties

Compound Name(3-methyl-1-adamantyl)methanethiol
PubChem CID91806704
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name(3-methyl-1-adamantyl)methanethiol
SMILESCC12CC3CC(C1)CC(CS)(C3)C2
InChIInChI=1S/C12H20S/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)8-13/h9-10,13H,2-8H2,1H3
InChIKeyCHXYMGGGBCGGOE-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-1-adamantyl)acetate
CID 5175229
1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane
CID 91249241
2-bromoethyl 2-(3-methyl-1-adamantyl)acetate
CID 15124082
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
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
N-(3-methyl-1-adamantyl)methanimine
CID 163642390

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-adamantyl)methanethiol?
The IUPAC name of (3-methyl-1-adamantyl)methanethiol (CID 91806704) is (3-methyl-1-adamantyl)methanethiol.
What is the SMILES notation for (3-methyl-1-adamantyl)methanethiol?
The canonical SMILES for (3-methyl-1-adamantyl)methanethiol is CC12CC3CC(C1)CC(CS)(C3)C2.
What is the InChIKey of (3-methyl-1-adamantyl)methanethiol?
The InChIKey is CHXYMGGGBCGGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)8-13/h9-10,13H,2-8H2,1H3.
What are the key properties of (3-methyl-1-adamantyl)methanethiol?
(3-methyl-1-adamantyl)methanethiol has a molecular weight of 196.36 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-adamantyl)methanethiol is sourced from PubChem (CID 91806704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).