4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine

C14H27NOS — CID 114135823

IUPAC4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine
SMILESCC1(C)CCSCC1NCCC1CCCCO1
InChIInChI=1S/C14H27NOS/c1-14(2)7-10-17-11-13(14)15-8-6-12-5-3-4-9-16-12/h12-13,15H,3-11H2,1-2H3
InChIKeyUCBHWZXNGVCBJX-UHFFFAOYSA-N
MW257.44 g/mol
LogP3.07
Rot. Bonds4

About 4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine

4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine (PubChem CID 114135823) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine
PubChem CID114135823
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine
SMILESCC1(C)CCSCC1NCCC1CCCCO1
InChIInChI=1S/C14H27NOS/c1-14(2)7-10-17-11-13(14)15-8-6-12-5-3-4-9-16-12/h12-13,15H,3-11H2,1-2H3
InChIKeyUCBHWZXNGVCBJX-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-N-[2-(oxan-2-yl)ethyl]cyclopentan-1-amine
CID 104537106
N-[2-(oxan-2-yl)ethyl]cyclopropanamine
CID 62548830
4,4-dimethyl-N-[(1-methylcyclopentyl)methyl]thian-3-amine
CID 79948969
N-ethyl-2-(oxan-2-yl)ethanamine
CID 62549165
3-[[(4,4-dimethylthian-3-yl)amino]methyl]oxolan-3-ol
CID 106099929
N-[2-(oxan-2-yl)ethyl]-4-propylcyclohexan-1-amine
CID 103992902
2-methyl-N-[2-(oxolan-2-yl)ethyl]thian-3-amine
CID 79957673
3-methoxy-N-[2-(oxan-2-yl)ethyl]cyclobutan-1-amine
CID 104872112
N-[(1-methylcyclopentyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 65163534
[4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol
CID 107229911
2-[(4,4-dimethylthian-3-yl)amino]-1-morpholin-4-ylethanone
CID 113405955
2-[3-(oxan-2-yl)propyl]oxane
CID 71182925

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine (CID 114135823) is 4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine is CC1(C)CCSCC1NCCC1CCCCO1.
What is the InChIKey of 4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine?
The InChIKey is UCBHWZXNGVCBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-14(2)7-10-17-11-13(14)15-8-6-12-5-3-4-9-16-12/h12-13,15H,3-11H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine?
4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine has a molecular weight of 257.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[2-(oxan-2-yl)ethyl]thian-3-amine is sourced from PubChem (CID 114135823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).