[1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol

C12H23NOS — CID 115454320

IUPAC[1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol
SMILESCC1(C)CSCC(NCC2(CO)CC2)C1
InChIInChI=1S/C12H23NOS/c1-11(2)5-10(6-15-9-11)13-7-12(8-14)3-4-12/h10,13-14H,3-9H2,1-2H3
InChIKeyOLCAEXGSTQOUJE-UHFFFAOYSA-N
MW229.39 g/mol
LogP1.88
Rot. Bonds4

About [1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol

[1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol (PubChem CID 115454320) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is [1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol
PubChem CID115454320
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name[1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol
SMILESCC1(C)CSCC(NCC2(CO)CC2)C1
InChIInChI=1S/C12H23NOS/c1-11(2)5-10(6-15-9-11)13-7-12(8-14)3-4-12/h10,13-14H,3-9H2,1-2H3
InChIKeyOLCAEXGSTQOUJE-UHFFFAOYSA-N
XLogP1.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine
CID 79955600
[1-[[(3,3-dimethylcyclohexyl)amino]methyl]cyclohexyl]methanol
CID 81435372
N-(cyclobutylmethyl)-5,5-dimethylthian-3-amine
CID 79956232
5-[(5,5-dimethylthian-3-yl)amino]-4,4-dimethylpentan-1-ol
CID 106144566
N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
CID 79958969
3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide
CID 79958079
4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide
CID 79955054
2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol
CID 79955614
[1-[(thian-3-ylamino)methyl]cyclohexyl]methanol
CID 103966001
2-[(5,5-dimethylthian-3-yl)amino]-2-ethylpropane-1,3-diol
CID 107864992
N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide
CID 79959123
1-[(5,5-dimethylthian-3-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106246032

Frequently Asked Questions

What is the IUPAC name of [1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol?
The IUPAC name of [1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol (CID 115454320) is [1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol?
The canonical SMILES for [1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol is CC1(C)CSCC(NCC2(CO)CC2)C1.
What is the InChIKey of [1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol?
The InChIKey is OLCAEXGSTQOUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-11(2)5-10(6-15-9-11)13-7-12(8-14)3-4-12/h10,13-14H,3-9H2,1-2H3.
What are the key properties of [1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol?
[1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol has a molecular weight of 229.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol is sourced from PubChem (CID 115454320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).