spiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate

C13H19NOS — CID 142138352

IUPACspiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate
SMILESC1=CCC2=C(C=C1)C1(CCNCC1)CS2.O
InChIInChI=1S/C13H17NS.H2O/c1-2-4-11-12(5-3-1)15-10-13(11)6-8-14-9-7-13;/h1-4,14H,5-10H2;1H2
InChIKeyFGRXPJYTDPDJQG-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.05
Rot. Bonds

About spiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate

spiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate (PubChem CID 142138352) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is spiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate.

Molecular Properties

Compound Namespiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate
PubChem CID142138352
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Namespiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate
SMILESC1=CCC2=C(C=C1)C1(CCNCC1)CS2.O
InChIInChI=1S/C13H17NS.H2O/c1-2-4-11-12(5-3-1)15-10-13(11)6-8-14-9-7-13;/h1-4,14H,5-10H2;1H2
InChIKeyFGRXPJYTDPDJQG-UHFFFAOYSA-N
XLogP2.05
TPSA43.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3,4-Bis(ethenyl)-1-thia-8-azaspiro[4.5]dec-3-ene
CID 141834193
4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane
CID 141908667
ethane;spiro[6,7-dihydro-2H-1-benzothiophene-3,4'-piperidine]
CID 142015041
4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane
CID 142015385
4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene
CID 142015698
4-methyl-4-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]sulfanylpiperidine
CID 142139236
4-methyl-3-[(Z)-prop-1-enyl]-2-thia-8-azaspiro[4.5]dec-3-ene
CID 142139242
ethane;4-ethyl-3-[(Z)-prop-1-enyl]-1-thia-8-azaspiro[4.5]dec-3-ene
CID 142139244
(3E,4Z)-3-ethylidene-4-propylidene-2-thia-8-azaspiro[4.5]decane
CID 143809256
ethane;(3E,4Z)-3-ethylidene-4-propylidene-2-thia-8-azaspiro[4.5]decane
CID 143809260
4-(Thiophen-3-ylidenemethyl)piperidine
CID 151297893

Frequently Asked Questions

What is the IUPAC name of spiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate?
The IUPAC name of spiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate (CID 142138352) is spiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate.
What is the SMILES notation for spiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate?
The canonical SMILES for spiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate is C1=CCC2=C(C=C1)C1(CCNCC1)CS2.O.
What is the InChIKey of spiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate?
The InChIKey is FGRXPJYTDPDJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS.H2O/c1-2-4-11-12(5-3-1)15-10-13(11)6-8-14-9-7-13;/h1-4,14H,5-10H2;1H2.
What are the key properties of spiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate?
spiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate has a molecular weight of 237.37 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate is sourced from PubChem (CID 142138352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).