2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol

C12H25NOS — CID 79955381

IUPAC2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol
SMILESCCC(N)C1(CCO)CSCCC1(C)C
InChIInChI=1S/C12H25NOS/c1-4-10(13)12(5-7-14)9-15-8-6-11(12,2)3/h10,14H,4-9,13H2,1-3H3
InChIKeyWOWUJQQXBRIJMD-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.26
Rot. Bonds4

About 2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol

2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol (PubChem CID 79955381) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol.

Molecular Properties

Compound Name2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol
PubChem CID79955381
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol
SMILESCCC(N)C1(CCO)CSCCC1(C)C
InChIInChI=1S/C12H25NOS/c1-4-10(13)12(5-7-14)9-15-8-6-11(12,2)3/h10,14H,4-9,13H2,1-3H3
InChIKeyWOWUJQQXBRIJMD-UHFFFAOYSA-N
XLogP2.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol?
The IUPAC name of 2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol (CID 79955381) is 2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol.
What is the SMILES notation for 2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol?
The canonical SMILES for 2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol is CCC(N)C1(CCO)CSCCC1(C)C.
What is the InChIKey of 2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol?
The InChIKey is WOWUJQQXBRIJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-4-10(13)12(5-7-14)9-15-8-6-11(12,2)3/h10,14H,4-9,13H2,1-3H3.
What are the key properties of 2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol?
2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol has a molecular weight of 231.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminopropyl)-4,4-dimethylthian-3-yl]ethanol is sourced from PubChem (CID 79955381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).