[1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol

C16H31NOS — CID 107133817

IUPAC[1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol
SMILESCC(C)(C)C1CCC(CN)(C(O)C2CCSC2)CC1
InChIInChI=1S/C16H31NOS/c1-15(2,3)13-4-7-16(11-17,8-5-13)14(18)12-6-9-19-10-12/h12-14,18H,4-11,17H2,1-3H3
InChIKeyUNTLCAVBKGABRN-UHFFFAOYSA-N
MW285.50 g/mol
LogP3.28
Rot. Bonds3

About [1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol

[1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol (PubChem CID 107133817) has the molecular formula C16H31NOS and a molecular weight of 285.50 g/mol. Its IUPAC name is [1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol
PubChem CID107133817
Molecular FormulaC16H31NOS
Molecular Weight285.50 g/mol
Exact Mass285.21
IUPAC Name[1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol
SMILESCC(C)(C)C1CCC(CN)(C(O)C2CCSC2)CC1
InChIInChI=1S/C16H31NOS/c1-15(2,3)13-4-7-16(11-17,8-5-13)14(18)12-6-9-19-10-12/h12-14,18H,4-11,17H2,1-3H3
InChIKeyUNTLCAVBKGABRN-UHFFFAOYSA-N
XLogP3.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol?
The IUPAC name of [1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol (CID 107133817) is [1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol.
What is the SMILES notation for [1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol?
The canonical SMILES for [1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol is CC(C)(C)C1CCC(CN)(C(O)C2CCSC2)CC1.
What is the InChIKey of [1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol?
The InChIKey is UNTLCAVBKGABRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NOS/c1-15(2,3)13-4-7-16(11-17,8-5-13)14(18)12-6-9-19-10-12/h12-14,18H,4-11,17H2,1-3H3.
What are the key properties of [1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol?
[1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol has a molecular weight of 285.50 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-tert-butylcyclohexyl]-(thiolan-3-yl)methanol is sourced from PubChem (CID 107133817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).