(3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol

C12H25NOS — CID 23251230

IUPAC(3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol
SMILESCC(C)[C@@H](S)[C@H](C(C)C)N1CCOCC1
InChIInChI=1S/C12H25NOS/c1-9(2)11(12(15)10(3)4)13-5-7-14-8-6-13/h9-12,15H,5-8H2,1-4H3/t11-,12+/m0/s1
InChIKeyJQMXJKIGHAWBQR-NWDGAFQWSA-N
MW231.40 g/mol
LogP2.30
Rot. Bonds4

About (3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol

(3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol (PubChem CID 23251230) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is (3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol.

Molecular Properties

Compound Name(3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol
PubChem CID23251230
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name(3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol
SMILESCC(C)[C@@H](S)[C@H](C(C)C)N1CCOCC1
InChIInChI=1S/C12H25NOS/c1-9(2)11(12(15)10(3)4)13-5-7-14-8-6-13/h9-12,15H,5-8H2,1-4H3/t11-,12+/m0/s1
InChIKeyJQMXJKIGHAWBQR-NWDGAFQWSA-N
XLogP2.30
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.30
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 (3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol?
The IUPAC name of (3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol (CID 23251230) is (3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol.
What is the SMILES notation for (3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol?
The canonical SMILES for (3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol is CC(C)[C@@H](S)[C@H](C(C)C)N1CCOCC1.
What is the InChIKey of (3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol?
The InChIKey is JQMXJKIGHAWBQR-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H25NOS/c1-9(2)11(12(15)10(3)4)13-5-7-14-8-6-13/h9-12,15H,5-8H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of (3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol?
(3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol has a molecular weight of 231.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,5-dimethyl-4-morpholin-4-ylhexane-3-thiol is sourced from PubChem (CID 23251230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).