N-(3,5,5-trimethylhexyl)thietan-3-amine

C12H25NS — CID 135393051

IUPACN-(3,5,5-trimethylhexyl)thietan-3-amine
SMILESCC(CCNC1CSC1)CC(C)(C)C
InChIInChI=1S/C12H25NS/c1-10(7-12(2,3)4)5-6-13-11-8-14-9-11/h10-11,13H,5-9H2,1-4H3
InChIKeyUVDZJDFHIIWFLB-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.15
Rot. Bonds5

About N-(3,5,5-trimethylhexyl)thietan-3-amine

N-(3,5,5-trimethylhexyl)thietan-3-amine (PubChem CID 135393051) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is N-(3,5,5-trimethylhexyl)thietan-3-amine.

Molecular Properties

Compound NameN-(3,5,5-trimethylhexyl)thietan-3-amine
PubChem CID135393051
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC NameN-(3,5,5-trimethylhexyl)thietan-3-amine
SMILESCC(CCNC1CSC1)CC(C)(C)C
InChIInChI=1S/C12H25NS/c1-10(7-12(2,3)4)5-6-13-11-8-14-9-11/h10-11,13H,5-9H2,1-4H3
InChIKeyUVDZJDFHIIWFLB-UHFFFAOYSA-N
XLogP3.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-N-[2-(thietan-2-yl)ethyl]octan-2-amine
CID 123710409
3-(2,3-Dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol
CID 123988813
3-Methyl-3-(3-methylbutan-2-yl)-2-[1-(2-methylbutylsulfanyl)propan-2-yl]azetidine
CID 129101793
3-(2,2-Dimethyl-1-methylsulfanylpropyl)azetidine
CID 134553891
4,4,5,5-tetramethyl-N-(2-methylsulfanylpropan-2-yl)hexan-1-amine
CID 135235159
N-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine
CID 138700184
N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine
CID 139358043
Ethane;6-methyl-6-propan-2-yl-2-thia-7-azaspiro[3.4]octane
CID 164876143
5-methyl-6-methylsulfanyl-N-propan-2-ylhexan-2-amine
CID 167209900
3,3,5-Trimethyl-4-(methylamino)hexane-1-thiol
CID 167284819
CID 173686325
CID 173686325
CID 173686360
CID 173686360

Frequently Asked Questions

What is the IUPAC name of N-(3,5,5-trimethylhexyl)thietan-3-amine?
The IUPAC name of N-(3,5,5-trimethylhexyl)thietan-3-amine (CID 135393051) is N-(3,5,5-trimethylhexyl)thietan-3-amine.
What is the SMILES notation for N-(3,5,5-trimethylhexyl)thietan-3-amine?
The canonical SMILES for N-(3,5,5-trimethylhexyl)thietan-3-amine is CC(CCNC1CSC1)CC(C)(C)C.
What is the InChIKey of N-(3,5,5-trimethylhexyl)thietan-3-amine?
The InChIKey is UVDZJDFHIIWFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-10(7-12(2,3)4)5-6-13-11-8-14-9-11/h10-11,13H,5-9H2,1-4H3.
What are the key properties of N-(3,5,5-trimethylhexyl)thietan-3-amine?
N-(3,5,5-trimethylhexyl)thietan-3-amine has a molecular weight of 215.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5,5-trimethylhexyl)thietan-3-amine is sourced from PubChem (CID 135393051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).