(2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane

C11H23NOS — CID 163723672

IUPAC(2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane
SMILESCC(C)[C@]1(C)C[C@@H](C)N(S)CCCO1
InChIInChI=1S/C11H23NOS/c1-9(2)11(4)8-10(3)12(14)6-5-7-13-11/h9-10,14H,5-8H2,1-4H3/t10-,11+/m1/s1
InChIKeyKTTVUJFOXYLYSV-MNOVXSKESA-N
MW217.38 g/mol
LogP2.75
Rot. Bonds1

About (2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane

(2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane (PubChem CID 163723672) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is (2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane.

Molecular Properties

Compound Name(2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane
PubChem CID163723672
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name(2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane
SMILESCC(C)[C@]1(C)C[C@@H](C)N(S)CCCO1
InChIInChI=1S/C11H23NOS/c1-9(2)11(4)8-10(3)12(14)6-5-7-13-11/h9-10,14H,5-8H2,1-4H3/t10-,11+/m1/s1
InChIKeyKTTVUJFOXYLYSV-MNOVXSKESA-N
XLogP2.75
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
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 (2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane?
The IUPAC name of (2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane (CID 163723672) is (2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane.
What is the SMILES notation for (2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane?
The canonical SMILES for (2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane is CC(C)[C@]1(C)C[C@@H](C)N(S)CCCO1.
What is the InChIKey of (2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane?
The InChIKey is KTTVUJFOXYLYSV-MNOVXSKESA-N. The full InChI is InChI=1S/C11H23NOS/c1-9(2)11(4)8-10(3)12(14)6-5-7-13-11/h9-10,14H,5-8H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane?
(2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane has a molecular weight of 217.38 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2,4-dimethyl-2-propan-2-yl-5-sulfanyl-1,5-oxazocane is sourced from PubChem (CID 163723672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).