[3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol

C14H27NOS — CID 79956348

IUPAC[3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol
SMILESCC1(C)CCSCC1(CO)NC1CCCCC1
InChIInChI=1S/C14H27NOS/c1-13(2)8-9-17-11-14(13,10-16)15-12-6-4-3-5-7-12/h12,15-16H,3-11H2,1-2H3
InChIKeyNPKQPYODVYMQHH-UHFFFAOYSA-N
MW257.44 g/mol
LogP2.80
Rot. Bonds3

About [3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol

[3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol (PubChem CID 79956348) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is [3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol.

Molecular Properties

Compound Name[3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol
PubChem CID79956348
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name[3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol
SMILESCC1(C)CCSCC1(CO)NC1CCCCC1
InChIInChI=1S/C14H27NOS/c1-13(2)8-9-17-11-14(13,10-16)15-12-6-4-3-5-7-12/h12,15-16H,3-11H2,1-2H3
InChIKeyNPKQPYODVYMQHH-UHFFFAOYSA-N
XLogP2.80
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(cycloheptylamino)thiolan-3-yl]methanol
CID 61055550
[1-(cyclopropylamino)-2,2-dimethylcyclopentyl]methanol
CID 79863064
1-(aminomethyl)-N-cyclohexyl-2,2-dimethylcyclohexan-1-amine
CID 79847390
N-[1-(aminomethyl)-2,2-dimethylcyclopentyl]cyclohexanamine
CID 79857362
4-(cycloheptylamino)thiane-4-carboxylic acid
CID 61319838
3-(cyclohexylamino)thiolane-3-carbonitrile
CID 60997661
[1-(cyclopentylamino)cyclododecyl]methanol
CID 63428229
3-cyclopentyl-4,4-dimethylthian-3-ol
CID 79955805
N-(1-methylcyclopropyl)cyclohexanamine
CID 115907289
3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine
CID 79948397
4-[[3-(aminomethyl)-4,4-dimethylthian-3-yl]amino]butan-1-ol
CID 106841350
4-(aminomethyl)-N-cyclopentylthian-4-amine
CID 65383521

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol?
The IUPAC name of [3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol (CID 79956348) is [3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol.
What is the SMILES notation for [3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol?
The canonical SMILES for [3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol is CC1(C)CCSCC1(CO)NC1CCCCC1.
What is the InChIKey of [3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol?
The InChIKey is NPKQPYODVYMQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-13(2)8-9-17-11-14(13,10-16)15-12-6-4-3-5-7-12/h12,15-16H,3-11H2,1-2H3.
What are the key properties of [3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol?
[3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol has a molecular weight of 257.44 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylamino)-4,4-dimethylthian-3-yl]methanol is sourced from PubChem (CID 79956348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).