spiro[adamantane-2,4'-thiane]

C14H22S — CID 162698427

IUPACspiro[adamantane-2,4'-thiane]
SMILESC1CC2(CCS1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C14H22S/c1-3-15-4-2-14(1)12-6-10-5-11(8-12)9-13(14)7-10/h10-13H,1-9H2
InChIKeyRHIBORHGKXXALW-UHFFFAOYSA-N
MW222.40 g/mol
LogP3.96
Rot. Bonds

About spiro[adamantane-2,4'-thiane]

spiro[adamantane-2,4'-thiane] (PubChem CID 162698427) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is spiro[adamantane-2,4'-thiane].

Molecular Properties

Compound Namespiro[adamantane-2,4'-thiane]
PubChem CID162698427
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Namespiro[adamantane-2,4'-thiane]
SMILESC1CC2(CCS1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C14H22S/c1-3-15-4-2-14(1)12-6-10-5-11(8-12)9-13(14)7-10/h10-13H,1-9H2
InChIKeyRHIBORHGKXXALW-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(1-Adamantyl)-1,3-dithiane
CID 11322792
1-(Propylsulfanylmethyl)adamantane
CID 70851634
2-(1-Methylsulfanylethyl)adamantane
CID 71233007
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-[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
1-[2-[2-[3-[2-[2-[3,4-Bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[4-(3,3-dimethylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane
CID 126495381
1-[2-[2-[3-[2-[2-[3,4-Bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane
CID 126500476
1-[2-[2-[3-[2-[2-[3,4-Bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3-methylbutyl)-4-[2-[2-[4-(3-methylbutyl)-2-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane
CID 139492592
1-(1-Adamantylmethylsulfanylmethyl)adamantane
CID 175249669
2-(2,6,6-Trimethyl-1-bicyclo[3.1.1]heptanyl)thiane
CID 175979704
1'-Methylspiro[adamantane-2,3'-thiolan-1-ium]
CID 3009957
2-[2-(1-Adamantyl)ethyl]-2-methyl-1,3-dithiane
CID 11208695

Frequently Asked Questions

What is the IUPAC name of spiro[adamantane-2,4'-thiane]?
The IUPAC name of spiro[adamantane-2,4'-thiane] (CID 162698427) is spiro[adamantane-2,4'-thiane].
What is the SMILES notation for spiro[adamantane-2,4'-thiane]?
The canonical SMILES for spiro[adamantane-2,4'-thiane] is C1CC2(CCS1)C1CC3CC(C1)CC2C3.
What is the InChIKey of spiro[adamantane-2,4'-thiane]?
The InChIKey is RHIBORHGKXXALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-3-15-4-2-14(1)12-6-10-5-11(8-12)9-13(14)7-10/h10-13H,1-9H2.
What are the key properties of spiro[adamantane-2,4'-thiane]?
spiro[adamantane-2,4'-thiane] has a molecular weight of 222.40 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[adamantane-2,4'-thiane] is sourced from PubChem (CID 162698427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).