(3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene

C9H16S — CID 10997290

IUPAC(3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene
SMILESC=C(C)C[C@H](SC)C(=C)C
InChIInChI=1S/C9H16S/c1-7(2)6-9(10-5)8(3)4/h9H,1,3,6H2,2,4-5H3/t9-/m0/s1
InChIKeyYHDDUIWCLLLFHV-VIFPVBQESA-N
MW156.29 g/mol
LogP3.26
Rot. Bonds4

About (3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene

(3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene (PubChem CID 10997290) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is (3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene.

Molecular Properties

Compound Name(3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene
PubChem CID10997290
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name(3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene
SMILESC=C(C)C[C@H](SC)C(=C)C
InChIInChI=1S/C9H16S/c1-7(2)6-9(10-5)8(3)4/h9H,1,3,6H2,2,4-5H3/t9-/m0/s1
InChIKeyYHDDUIWCLLLFHV-VIFPVBQESA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene?
The IUPAC name of (3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene (CID 10997290) is (3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene.
What is the SMILES notation for (3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene?
The canonical SMILES for (3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene is C=C(C)C[C@H](SC)C(=C)C.
What is the InChIKey of (3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene?
The InChIKey is YHDDUIWCLLLFHV-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16S/c1-7(2)6-9(10-5)8(3)4/h9H,1,3,6H2,2,4-5H3/t9-/m0/s1.
What are the key properties of (3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene?
(3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene has a molecular weight of 156.29 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,5-dimethyl-3-methylsulfanylhexa-1,5-diene is sourced from PubChem (CID 10997290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).