1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol

C12H23NO2S — CID 65107438

IUPAC1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol
SMILESO=S1CCC(NCC2(O)CCCCC2)CC1
InChIInChI=1S/C12H23NO2S/c14-12(6-2-1-3-7-12)10-13-11-4-8-16(15)9-5-11/h11,13-14H,1-10H2
InChIKeyJWFHMJNUHBXJBH-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.18
Rot. Bonds3

About 1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol

1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol (PubChem CID 65107438) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol
PubChem CID65107438
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol
SMILESO=S1CCC(NCC2(O)CCCCC2)CC1
InChIInChI=1S/C12H23NO2S/c14-12(6-2-1-3-7-12)10-13-11-4-8-16(15)9-5-11/h11,13-14H,1-10H2
InChIKeyJWFHMJNUHBXJBH-UHFFFAOYSA-N
XLogP1.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol (CID 65107438) is 1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol is O=S1CCC(NCC2(O)CCCCC2)CC1.
What is the InChIKey of 1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol?
The InChIKey is JWFHMJNUHBXJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c14-12(6-2-1-3-7-12)10-13-11-4-8-16(15)9-5-11/h11,13-14H,1-10H2.
What are the key properties of 1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol?
1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol has a molecular weight of 245.39 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 65107438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).