4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol

C14H27NOS — CID 65116047

IUPAC4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol
SMILESCCC1CCC(O)(CNC2CCCSC2)CC1
InChIInChI=1S/C14H27NOS/c1-2-12-5-7-14(16,8-6-12)11-15-13-4-3-9-17-10-13/h12-13,15-16H,2-11H2,1H3
InChIKeyBJCXLRVWDSJJDO-UHFFFAOYSA-N
MW257.44 g/mol
LogP2.80
Rot. Bonds4

About 4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol

4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol (PubChem CID 65116047) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol
PubChem CID65116047
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol
SMILESCCC1CCC(O)(CNC2CCCSC2)CC1
InChIInChI=1S/C14H27NOS/c1-2-12-5-7-14(16,8-6-12)11-15-13-4-3-9-17-10-13/h12-13,15-16H,2-11H2,1H3
InChIKeyBJCXLRVWDSJJDO-UHFFFAOYSA-N
XLogP2.80
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol?
The IUPAC name of 4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol (CID 65116047) is 4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol?
The canonical SMILES for 4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol is CCC1CCC(O)(CNC2CCCSC2)CC1.
What is the InChIKey of 4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol?
The InChIKey is BJCXLRVWDSJJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-2-12-5-7-14(16,8-6-12)11-15-13-4-3-9-17-10-13/h12-13,15-16H,2-11H2,1H3.
What are the key properties of 4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol?
4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol has a molecular weight of 257.44 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 65116047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).