2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol

C11H22OS — CID 101362024

IUPAC2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol
SMILESC/C(=C\SCCO)CCCC(C)C
InChIInChI=1S/C11H22OS/c1-10(2)5-4-6-11(3)9-13-8-7-12/h9-10,12H,4-8H2,1-3H3/b11-9+
InChIKeyKLKUNDVYSYVDFN-PKNBQFBNSA-N
MW202.36 g/mol
LogP3.44
Rot. Bonds7

About 2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol

2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol (PubChem CID 101362024) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol.

Molecular Properties

Compound Name2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol
PubChem CID101362024
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol
SMILESC/C(=C\SCCO)CCCC(C)C
InChIInChI=1S/C11H22OS/c1-10(2)5-4-6-11(3)9-13-8-7-12/h9-10,12H,4-8H2,1-3H3/b11-9+
InChIKeyKLKUNDVYSYVDFN-PKNBQFBNSA-N
XLogP3.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol?
The IUPAC name of 2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol (CID 101362024) is 2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol.
What is the SMILES notation for 2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol?
The canonical SMILES for 2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol is C/C(=C\SCCO)CCCC(C)C.
What is the InChIKey of 2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol?
The InChIKey is KLKUNDVYSYVDFN-PKNBQFBNSA-N. The full InChI is InChI=1S/C11H22OS/c1-10(2)5-4-6-11(3)9-13-8-7-12/h9-10,12H,4-8H2,1-3H3/b11-9+.
What are the key properties of 2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol?
2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol has a molecular weight of 202.36 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2,6-dimethylhept-1-enyl]sulfanylethanol is sourced from PubChem (CID 101362024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).