4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol

C10H19NOS — CID 90693463

IUPAC4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol
SMILESOC1(C2CC2)CCCN(CS)CC1
InChIInChI=1S/C10H19NOS/c12-10(9-2-3-9)4-1-6-11(8-13)7-5-10/h9,12-13H,1-8H2
InChIKeyQLCRSRAXKWGFFQ-UHFFFAOYSA-N
MW201.33 g/mol
LogP1.50
Rot. Bonds2

About 4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol

4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol (PubChem CID 90693463) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is 4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol.

Molecular Properties

Compound Name4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol
PubChem CID90693463
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC Name4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol
SMILESOC1(C2CC2)CCCN(CS)CC1
InChIInChI=1S/C10H19NOS/c12-10(9-2-3-9)4-1-6-11(8-13)7-5-10/h9,12-13H,1-8H2
InChIKeyQLCRSRAXKWGFFQ-UHFFFAOYSA-N
XLogP1.50
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol?
The IUPAC name of 4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol (CID 90693463) is 4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol.
What is the SMILES notation for 4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol?
The canonical SMILES for 4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol is OC1(C2CC2)CCCN(CS)CC1.
What is the InChIKey of 4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol?
The InChIKey is QLCRSRAXKWGFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c12-10(9-2-3-9)4-1-6-11(8-13)7-5-10/h9,12-13H,1-8H2.
What are the key properties of 4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol?
4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol has a molecular weight of 201.33 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-(sulfanylmethyl)azepan-4-ol is sourced from PubChem (CID 90693463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).