4-(aminomethyl)-3,3-dimethylthian-4-ol

C8H17NOS — CID 83906129

IUPAC4-(aminomethyl)-3,3-dimethylthian-4-ol
SMILESCC1(C)CSCCC1(O)CN
InChIInChI=1S/C8H17NOS/c1-7(2)6-11-4-3-8(7,10)5-9/h10H,3-6,9H2,1-2H3
InChIKeyIUXFIPFMYAHAGQ-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.84
Rot. Bonds1

About 4-(aminomethyl)-3,3-dimethylthian-4-ol

4-(aminomethyl)-3,3-dimethylthian-4-ol (PubChem CID 83906129) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 4-(aminomethyl)-3,3-dimethylthian-4-ol.

Molecular Properties

Compound Name4-(aminomethyl)-3,3-dimethylthian-4-ol
PubChem CID83906129
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name4-(aminomethyl)-3,3-dimethylthian-4-ol
SMILESCC1(C)CSCCC1(O)CN
InChIInChI=1S/C8H17NOS/c1-7(2)6-11-4-3-8(7,10)5-9/h10H,3-6,9H2,1-2H3
InChIKeyIUXFIPFMYAHAGQ-UHFFFAOYSA-N
XLogP0.84
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxy-3,3-dimethylthian-4-yl)acetic acid
CID 83908673
2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
CID 79955999
2-[3-(aminomethyl)thiolan-3-yl]acetic acid
CID 66098933
(3-propan-2-ylthiolan-3-yl)methanamine
CID 83815681
2-(3-aminothiolan-3-yl)acetamide
CID 83682209
4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol
CID 106841350
3-(ethylamino)-4,4-dimethylthiane-3-carboxamide
CID 79947906
methyl 2-[3-(aminomethyl)thian-3-yl]acetate
CID 66097444
N-(3-methylthiolan-3-yl)acetamide
CID 129016909
3-ethynyl-4,4-dimethylthian-3-ol
CID 79955720
3-(2-aminoethylamino)thiolane-3-carboxylic acid
CID 82238943
2-[3-(2-aminopropan-2-yl)thiolan-3-yl]acetic acid
CID 66089316

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3,3-dimethylthian-4-ol?
The IUPAC name of 4-(aminomethyl)-3,3-dimethylthian-4-ol (CID 83906129) is 4-(aminomethyl)-3,3-dimethylthian-4-ol.
What is the SMILES notation for 4-(aminomethyl)-3,3-dimethylthian-4-ol?
The canonical SMILES for 4-(aminomethyl)-3,3-dimethylthian-4-ol is CC1(C)CSCCC1(O)CN.
What is the InChIKey of 4-(aminomethyl)-3,3-dimethylthian-4-ol?
The InChIKey is IUXFIPFMYAHAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-7(2)6-11-4-3-8(7,10)5-9/h10H,3-6,9H2,1-2H3.
What are the key properties of 4-(aminomethyl)-3,3-dimethylthian-4-ol?
4-(aminomethyl)-3,3-dimethylthian-4-ol has a molecular weight of 175.30 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3,3-dimethylthian-4-ol is sourced from PubChem (CID 83906129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).