2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine

C13H20N2OS — CID 130367532

IUPAC2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine
SMILESC=C[C@H](C)C[C@@](CC)(OC)Sc1ncccn1
InChIInChI=1S/C13H20N2OS/c1-5-11(3)10-13(6-2,16-4)17-12-14-8-7-9-15-12/h5,7-9,11H,1,6,10H2,2-4H3/t11-,13-/m0/s1
InChIKeyMQVATJAPIXJROE-AAEUAGOBSA-N
MW252.38 g/mol
LogP3.53
Rot. Bonds7

About 2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine

2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine (PubChem CID 130367532) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine.

Molecular Properties

Compound Name2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine
PubChem CID130367532
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine
SMILESC=C[C@H](C)C[C@@](CC)(OC)Sc1ncccn1
InChIInChI=1S/C13H20N2OS/c1-5-11(3)10-13(6-2,16-4)17-12-14-8-7-9-15-12/h5,7-9,11H,1,6,10H2,2-4H3/t11-,13-/m0/s1
InChIKeyMQVATJAPIXJROE-AAEUAGOBSA-N
XLogP3.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine?
The IUPAC name of 2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine (CID 130367532) is 2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine.
What is the SMILES notation for 2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine?
The canonical SMILES for 2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine is C=C[C@H](C)C[C@@](CC)(OC)Sc1ncccn1.
What is the InChIKey of 2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine?
The InChIKey is MQVATJAPIXJROE-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-5-11(3)10-13(6-2,16-4)17-12-14-8-7-9-15-12/h5,7-9,11H,1,6,10H2,2-4H3/t11-,13-/m0/s1.
What are the key properties of 2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine?
2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine has a molecular weight of 252.38 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3-methoxy-5-methylhept-6-en-3-yl]sulfanylpyrimidine is sourced from PubChem (CID 130367532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).