3-[(thian-3-ylamino)methyl]hexan-1-ol

C12H25NOS — CID 115882200

IUPAC3-[(thian-3-ylamino)methyl]hexan-1-ol
SMILESCCCC(CCO)CNC1CCCSC1
InChIInChI=1S/C12H25NOS/c1-2-4-11(6-7-14)9-13-12-5-3-8-15-10-12/h11-14H,2-10H2,1H3
InChIKeyVFWOGYMKJGFKQV-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.27
Rot. Bonds7

About 3-[(thian-3-ylamino)methyl]hexan-1-ol

3-[(thian-3-ylamino)methyl]hexan-1-ol (PubChem CID 115882200) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-[(thian-3-ylamino)methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[(thian-3-ylamino)methyl]hexan-1-ol
PubChem CID115882200
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-[(thian-3-ylamino)methyl]hexan-1-ol
SMILESCCCC(CCO)CNC1CCCSC1
InChIInChI=1S/C12H25NOS/c1-2-4-11(6-7-14)9-13-12-5-3-8-15-10-12/h11-14H,2-10H2,1H3
InChIKeyVFWOGYMKJGFKQV-UHFFFAOYSA-N
XLogP2.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(thiolan-3-ylamino)methyl]hexan-1-ol
CID 115725378
3-[(thietan-3-ylamino)methyl]hexan-1-ol
CID 135393035
3-[(thian-4-ylamino)methyl]hexan-1-ol
CID 111470638
N-(2-propylhexyl)thiolan-3-amine
CID 115727503
3-[[(3-methylcyclohexyl)amino]methyl]hexan-1-ol
CID 115660374
1-(thian-3-ylamino)propan-2-ol
CID 62873442
3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol
CID 106114383
(2S)-3-(thian-3-ylamino)propane-1,2-diol
CID 104870598
2-[(cyclobutylamino)methyl]pentan-1-ol
CID 117241776
3-[[(3-aminocyclopentyl)amino]methyl]hexan-1-ol
CID 106114664
1-cyclopropyl-2-(thian-3-ylamino)ethanol
CID 63295321
trans-(1R,2R)-2-[2-(2-hydroxyethyl)pentylamino]cyclopentan-1-ol
CID 106115022

Frequently Asked Questions

What is the IUPAC name of 3-[(thian-3-ylamino)methyl]hexan-1-ol?
The IUPAC name of 3-[(thian-3-ylamino)methyl]hexan-1-ol (CID 115882200) is 3-[(thian-3-ylamino)methyl]hexan-1-ol.
What is the SMILES notation for 3-[(thian-3-ylamino)methyl]hexan-1-ol?
The canonical SMILES for 3-[(thian-3-ylamino)methyl]hexan-1-ol is CCCC(CCO)CNC1CCCSC1.
What is the InChIKey of 3-[(thian-3-ylamino)methyl]hexan-1-ol?
The InChIKey is VFWOGYMKJGFKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-2-4-11(6-7-14)9-13-12-5-3-8-15-10-12/h11-14H,2-10H2,1H3.
What are the key properties of 3-[(thian-3-ylamino)methyl]hexan-1-ol?
3-[(thian-3-ylamino)methyl]hexan-1-ol has a molecular weight of 231.40 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(thian-3-ylamino)methyl]hexan-1-ol is sourced from PubChem (CID 115882200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).