1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol

C13H25NOS — CID 115888197

IUPAC1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol
SMILESCCC1(O)CCC(NC2CCSCC2)CC1
InChIInChI=1S/C13H25NOS/c1-2-13(15)7-3-11(4-8-13)14-12-5-9-16-10-6-12/h11-12,14-15H,2-10H2,1H3
InChIKeyZNGAFIPCNPONHX-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.56
Rot. Bonds3

About 1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol

1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol (PubChem CID 115888197) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol.

Molecular Properties

Compound Name1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol
PubChem CID115888197
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol
SMILESCCC1(O)CCC(NC2CCSCC2)CC1
InChIInChI=1S/C13H25NOS/c1-2-13(15)7-3-11(4-8-13)14-12-5-9-16-10-6-12/h11-12,14-15H,2-10H2,1H3
InChIKeyZNGAFIPCNPONHX-UHFFFAOYSA-N
XLogP2.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol?
The IUPAC name of 1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol (CID 115888197) is 1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol.
What is the SMILES notation for 1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol?
The canonical SMILES for 1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol is CCC1(O)CCC(NC2CCSCC2)CC1.
What is the InChIKey of 1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol?
The InChIKey is ZNGAFIPCNPONHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-2-13(15)7-3-11(4-8-13)14-12-5-9-16-10-6-12/h11-12,14-15H,2-10H2,1H3.
What are the key properties of 1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol?
1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol has a molecular weight of 243.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(thian-4-ylamino)cyclohexan-1-ol is sourced from PubChem (CID 115888197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).