N-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine

C12H25NOS — CID 79949056

IUPACN-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine
SMILESCCC(COC)NC1CSCCC1(C)C
InChIInChI=1S/C12H25NOS/c1-5-10(8-14-4)13-11-9-15-7-6-12(11,2)3/h10-11,13H,5-9H2,1-4H3
InChIKeyUTHYTVLRSZXKPJ-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.53
Rot. Bonds5

About N-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine

N-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine (PubChem CID 79949056) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is N-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine
PubChem CID79949056
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC NameN-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine
SMILESCCC(COC)NC1CSCCC1(C)C
InChIInChI=1S/C12H25NOS/c1-5-10(8-14-4)13-11-9-15-7-6-12(11,2)3/h10-11,13H,5-9H2,1-4H3
InChIKeyUTHYTVLRSZXKPJ-UHFFFAOYSA-N
XLogP2.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine
CID 114114868
N-(dicyclopropylmethyl)-4,4-dimethylthian-3-amine
CID 79951815
2-[(4,4-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol
CID 79948114
N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine
CID 81387257
N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine
CID 79949028
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 81396655
N-(1-methoxybutan-2-yl)-5-methylthiolan-3-amine
CID 79949853
N-(1-methoxybutan-2-yl)-2,2-dimethyl-1,3-dihydroinden-1-amine
CID 82814694
4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine
CID 79948866
4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine
CID 82712386
4,4-dimethyl-N-(1-thiophen-2-ylpropan-2-yl)thian-3-amine
CID 79948426
N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 79948000

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine?
The IUPAC name of N-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine (CID 79949056) is N-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine?
The canonical SMILES for N-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine is CCC(COC)NC1CSCCC1(C)C.
What is the InChIKey of N-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine?
The InChIKey is UTHYTVLRSZXKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-5-10(8-14-4)13-11-9-15-7-6-12(11,2)3/h10-11,13H,5-9H2,1-4H3.
What are the key properties of N-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine?
N-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine has a molecular weight of 231.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxybutan-2-yl)-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79949056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).