3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol

C15H31NOS — CID 79852758

IUPAC3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol
SMILESCCCNC1C(SCC(C)CO)CCCC1(C)C
InChIInChI=1S/C15H31NOS/c1-5-9-16-14-13(18-11-12(2)10-17)7-6-8-15(14,3)4/h12-14,16-17H,5-11H2,1-4H3
InChIKeyGSDMFLNKIPBESO-UHFFFAOYSA-N
MW273.49 g/mol
LogP3.29
Rot. Bonds7

About 3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol

3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 79852758) has the molecular formula C15H31NOS and a molecular weight of 273.49 g/mol. Its IUPAC name is 3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol
PubChem CID79852758
Molecular FormulaC15H31NOS
Molecular Weight273.49 g/mol
Exact Mass273.21
IUPAC Name3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol
SMILESCCCNC1C(SCC(C)CO)CCCC1(C)C
InChIInChI=1S/C15H31NOS/c1-5-9-16-14-13(18-11-12(2)10-17)7-6-8-15(14,3)4/h12-14,16-17H,5-11H2,1-4H3
InChIKeyGSDMFLNKIPBESO-UHFFFAOYSA-N
XLogP3.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol (CID 79852758) is 3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol is CCCNC1C(SCC(C)CO)CCCC1(C)C.
What is the InChIKey of 3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is GSDMFLNKIPBESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NOS/c1-5-9-16-14-13(18-11-12(2)10-17)7-6-8-15(14,3)4/h12-14,16-17H,5-11H2,1-4H3.
What are the key properties of 3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol?
3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 273.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethyl-2-(propylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 79852758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).