3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol

C14H29NOS — CID 106114383

IUPAC3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNC1CSCCC1(C)C
InChIInChI=1S/C14H29NOS/c1-4-5-12(6-8-16)10-15-13-11-17-9-7-14(13,2)3/h12-13,15-16H,4-11H2,1-3H3
InChIKeyCGPDBEAGOSPOKQ-UHFFFAOYSA-N
MW259.46 g/mol
LogP2.91
Rot. Bonds7

About 3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol

3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol (PubChem CID 106114383) has the molecular formula C14H29NOS and a molecular weight of 259.46 g/mol. Its IUPAC name is 3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol
PubChem CID106114383
Molecular FormulaC14H29NOS
Molecular Weight259.46 g/mol
Exact Mass259.20
IUPAC Name3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNC1CSCCC1(C)C
InChIInChI=1S/C14H29NOS/c1-4-5-12(6-8-16)10-15-13-11-17-9-7-14(13,2)3/h12-13,15-16H,4-11H2,1-3H3
InChIKeyCGPDBEAGOSPOKQ-UHFFFAOYSA-N
XLogP2.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.46
LogP ≤ 52.91
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-[(4,4-dimethylthian-3-yl)amino]-2-hydroxypropanamide
CID 106170755
3-[(thian-3-ylamino)methyl]hexan-1-ol
CID 115882200
3-[(thian-4-ylamino)methyl]hexan-1-ol
CID 111470638
3-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]hexan-1-ol
CID 106115395
3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol
CID 79948294
[1-[[(4,4-dimethylthian-3-yl)amino]methyl]cyclohexyl]methanol
CID 113359583
4,4-dimethyl-N-[(1-methylcyclopentyl)methyl]thian-3-amine
CID 79948969
[4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol
CID 107229911
3-[[(2-ethyl-2-methyloxan-4-yl)amino]methyl]hexan-1-ol
CID 106114365
N-but-3-ynyl-4,4-dimethylthian-3-amine
CID 79948373

Frequently Asked Questions

What is the IUPAC name of 3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol?
The IUPAC name of 3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol (CID 106114383) is 3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol.
What is the SMILES notation for 3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol?
The canonical SMILES for 3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol is CCCC(CCO)CNC1CSCCC1(C)C.
What is the InChIKey of 3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol?
The InChIKey is CGPDBEAGOSPOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NOS/c1-4-5-12(6-8-16)10-15-13-11-17-9-7-14(13,2)3/h12-13,15-16H,4-11H2,1-3H3.
What are the key properties of 3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol?
3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol has a molecular weight of 259.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4,4-dimethylthian-3-yl)amino]methyl]hexan-1-ol is sourced from PubChem (CID 106114383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).