(3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol

C13H26OS — CID 14153383

IUPAC(3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol
SMILESCC(C)=CCC[C@@](C)(O)CCSC(C)C
InChIInChI=1S/C13H26OS/c1-11(2)7-6-8-13(5,14)9-10-15-12(3)4/h7,12,14H,6,8-10H2,1-5H3/t13-/m1/s1
InChIKeyDZOKEYAFJBLABI-CYBMUJFWSA-N
MW230.42 g/mol
LogP4.02
Rot. Bonds7

About (3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol

(3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol (PubChem CID 14153383) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is (3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol.

Molecular Properties

Compound Name(3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol
PubChem CID14153383
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name(3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol
SMILESCC(C)=CCC[C@@](C)(O)CCSC(C)C
InChIInChI=1S/C13H26OS/c1-11(2)7-6-8-13(5,14)9-10-15-12(3)4/h7,12,14H,6,8-10H2,1-5H3/t13-/m1/s1
InChIKeyDZOKEYAFJBLABI-CYBMUJFWSA-N
XLogP4.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol?
The IUPAC name of (3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol (CID 14153383) is (3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol.
What is the SMILES notation for (3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol?
The canonical SMILES for (3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol is CC(C)=CCC[C@@](C)(O)CCSC(C)C.
What is the InChIKey of (3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol?
The InChIKey is DZOKEYAFJBLABI-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H26OS/c1-11(2)7-6-8-13(5,14)9-10-15-12(3)4/h7,12,14H,6,8-10H2,1-5H3/t13-/m1/s1.
What are the key properties of (3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol?
(3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol has a molecular weight of 230.42 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol is sourced from PubChem (CID 14153383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).