1'-methylspiro[adamantane-2,3'-thiolan-1-ium]

C14H23S+ — CID 3009957

IUPAC1'-methylspiro[adamantane-2,3'-thiolan-1-ium]
SMILESC[S+]1CCC2(C1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C14H23S/c1-15-3-2-14(9-15)12-5-10-4-11(7-12)8-13(14)6-10/h10-13H,2-9H2,1H3/q+1
InChIKeyQZRSUPHRARFSDC-UHFFFAOYSA-N
MW223.40 g/mol
LogP3.08
Rot. Bonds

About 1'-methylspiro[adamantane-2,3'-thiolan-1-ium]

1'-methylspiro[adamantane-2,3'-thiolan-1-ium] (PubChem CID 3009957) has the molecular formula C14H23S+ and a molecular weight of 223.40 g/mol. Its IUPAC name is 1'-methylspiro[adamantane-2,3'-thiolan-1-ium].

Molecular Properties

Compound Name1'-methylspiro[adamantane-2,3'-thiolan-1-ium]
PubChem CID3009957
Molecular FormulaC14H23S+
Molecular Weight223.40 g/mol
Exact Mass223.15
IUPAC Name1'-methylspiro[adamantane-2,3'-thiolan-1-ium]
SMILESC[S+]1CCC2(C1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C14H23S/c1-15-3-2-14(9-15)12-5-10-4-11(7-12)8-13(14)6-10/h10-13H,2-9H2,1H3/q+1
InChIKeyQZRSUPHRARFSDC-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
thiolan-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 134906389
2-(Adamantan-1-yl)-5-methyl-1,3-oxothiolane
CID 156612539
4,7-Ethanobenzo[c]thiophene, octahydro-, cis-
CID 597731
(2R,6S)-4-thiatricyclo[5.2.2.02,6]undecane
CID 22217387
1,3-dimethylspiro[3,3a,4,5,7,7a-hexahydro-1H-2-benzothiophene-6,1'-cyclohexane]
CID 22950276
1-(Propylsulfanylmethyl)adamantane
CID 70851634
2-(1-Methylsulfanylethyl)adamantane
CID 71233007
1-(2-Methyl-2-adamantyl)butane-1-thiol
CID 89125083
1-[2-[2-[4-[2-[2-[3-[2-[2-[3,4-Bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-3-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
CID 126492158
1-[2-[10-[3,4-Bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
CID 126492159
1-[2-[2-[3-[2-[2-[3-(3,3-Dimethylbutyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-4-[2-[2-(2,4-dipropylcyclohexyl)ethylsulfanyl]ethyl]-2-propylcyclohexane
CID 126495380

Frequently Asked Questions

What is the IUPAC name of 1'-methylspiro[adamantane-2,3'-thiolan-1-ium]?
The IUPAC name of 1'-methylspiro[adamantane-2,3'-thiolan-1-ium] (CID 3009957) is 1'-methylspiro[adamantane-2,3'-thiolan-1-ium].
What is the SMILES notation for 1'-methylspiro[adamantane-2,3'-thiolan-1-ium]?
The canonical SMILES for 1'-methylspiro[adamantane-2,3'-thiolan-1-ium] is C[S+]1CCC2(C1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 1'-methylspiro[adamantane-2,3'-thiolan-1-ium]?
The InChIKey is QZRSUPHRARFSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23S/c1-15-3-2-14(9-15)12-5-10-4-11(7-12)8-13(14)6-10/h10-13H,2-9H2,1H3/q+1.
What are the key properties of 1'-methylspiro[adamantane-2,3'-thiolan-1-ium]?
1'-methylspiro[adamantane-2,3'-thiolan-1-ium] has a molecular weight of 223.40 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methylspiro[adamantane-2,3'-thiolan-1-ium] is sourced from PubChem (CID 3009957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).