(E,4S)-7-propylsulfanylhept-2-en-4-ol

C10H20OS — CID 59752083

IUPAC(E,4S)-7-propylsulfanylhept-2-en-4-ol
SMILESC/C=C/[C@@H](O)CCCSCCC
InChIInChI=1S/C10H20OS/c1-3-6-10(11)7-5-9-12-8-4-2/h3,6,10-11H,4-5,7-9H2,1-2H3/b6-3+/t10-/m1/s1
InChIKeyYFRQMIAJOIALDS-QLCVYAKKSA-N
MW188.34 g/mol
LogP2.85
Rot. Bonds7

About (E,4S)-7-propylsulfanylhept-2-en-4-ol

(E,4S)-7-propylsulfanylhept-2-en-4-ol (PubChem CID 59752083) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is (E,4S)-7-propylsulfanylhept-2-en-4-ol.

Molecular Properties

Compound Name(E,4S)-7-propylsulfanylhept-2-en-4-ol
PubChem CID59752083
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name(E,4S)-7-propylsulfanylhept-2-en-4-ol
SMILESC/C=C/[C@@H](O)CCCSCCC
InChIInChI=1S/C10H20OS/c1-3-6-10(11)7-5-9-12-8-4-2/h3,6,10-11H,4-5,7-9H2,1-2H3/b6-3+/t10-/m1/s1
InChIKeyYFRQMIAJOIALDS-QLCVYAKKSA-N
XLogP2.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-7-propylsulfanylhept-2-en-4-ol?
The IUPAC name of (E,4S)-7-propylsulfanylhept-2-en-4-ol (CID 59752083) is (E,4S)-7-propylsulfanylhept-2-en-4-ol.
What is the SMILES notation for (E,4S)-7-propylsulfanylhept-2-en-4-ol?
The canonical SMILES for (E,4S)-7-propylsulfanylhept-2-en-4-ol is C/C=C/[C@@H](O)CCCSCCC.
What is the InChIKey of (E,4S)-7-propylsulfanylhept-2-en-4-ol?
The InChIKey is YFRQMIAJOIALDS-QLCVYAKKSA-N. The full InChI is InChI=1S/C10H20OS/c1-3-6-10(11)7-5-9-12-8-4-2/h3,6,10-11H,4-5,7-9H2,1-2H3/b6-3+/t10-/m1/s1.
What are the key properties of (E,4S)-7-propylsulfanylhept-2-en-4-ol?
(E,4S)-7-propylsulfanylhept-2-en-4-ol has a molecular weight of 188.34 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-7-propylsulfanylhept-2-en-4-ol is sourced from PubChem (CID 59752083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).