[3-(sulfanylmethyl)-1-adamantyl]methanethiol

C12H20S2 — CID 86170738

IUPAC[3-(sulfanylmethyl)-1-adamantyl]methanethiol
SMILESSCC12CC3CC(C1)CC(CS)(C3)C2
InChIInChI=1S/C12H20S2/c13-7-11-2-9-1-10(4-11)5-12(3-9,6-11)8-14/h9-10,13-14H,1-8H2
InChIKeySOUIMEIAZHKWOO-UHFFFAOYSA-N
MW228.43 g/mol
LogP3.43
Rot. Bonds2

About [3-(sulfanylmethyl)-1-adamantyl]methanethiol

[3-(sulfanylmethyl)-1-adamantyl]methanethiol (PubChem CID 86170738) has the molecular formula C12H20S2 and a molecular weight of 228.43 g/mol. Its IUPAC name is [3-(sulfanylmethyl)-1-adamantyl]methanethiol.

Molecular Properties

Compound Name[3-(sulfanylmethyl)-1-adamantyl]methanethiol
PubChem CID86170738
Molecular FormulaC12H20S2
Molecular Weight228.43 g/mol
Exact Mass228.10
IUPAC Name[3-(sulfanylmethyl)-1-adamantyl]methanethiol
SMILESSCC12CC3CC(C1)CC(CS)(C3)C2
InChIInChI=1S/C12H20S2/c13-7-11-2-9-1-10(4-11)5-12(3-9,6-11)8-14/h9-10,13-14H,1-8H2
InChIKeySOUIMEIAZHKWOO-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Adamantane-2-thiol
CID 584813
1,3,5-Trimercaptomethyladamantane
CID 129748318
Dithio adamantane
CID 129808398
1-(1-Adamantyl)-2-fluoropropane-2-thiol
CID 139293225
3-(1-Adamantyl)-3-tert-butyldithiirane
CID 10923565
1-Methyladamantane-2-thione
CID 85978393
1,3,5,7-Tetramethyl-2,4,6,8-tetrathioadamantane
CID 129808196
2,4,6,8-Tetrathioadamantane
CID 129808265
4,6,8-Tetrathio-adamantane
CID 129819211
1,3,5,7-Tetramethyladamantane-2,4,6,8,9,10-hexathiol
CID 129819234
Tricyclo[3.3.1.1(3,7)]decane-1-carbodithioic acid
CID 585530
1-(1-Adamantyl)-2,2-dimethylpropane-1-thione
CID 11770477

Frequently Asked Questions

What is the IUPAC name of [3-(sulfanylmethyl)-1-adamantyl]methanethiol?
The IUPAC name of [3-(sulfanylmethyl)-1-adamantyl]methanethiol (CID 86170738) is [3-(sulfanylmethyl)-1-adamantyl]methanethiol.
What is the SMILES notation for [3-(sulfanylmethyl)-1-adamantyl]methanethiol?
The canonical SMILES for [3-(sulfanylmethyl)-1-adamantyl]methanethiol is SCC12CC3CC(C1)CC(CS)(C3)C2.
What is the InChIKey of [3-(sulfanylmethyl)-1-adamantyl]methanethiol?
The InChIKey is SOUIMEIAZHKWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S2/c13-7-11-2-9-1-10(4-11)5-12(3-9,6-11)8-14/h9-10,13-14H,1-8H2.
What are the key properties of [3-(sulfanylmethyl)-1-adamantyl]methanethiol?
[3-(sulfanylmethyl)-1-adamantyl]methanethiol has a molecular weight of 228.43 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(sulfanylmethyl)-1-adamantyl]methanethiol is sourced from PubChem (CID 86170738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).