(3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene

C14H26OS — CID 135247231

IUPAC(3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene
SMILESC=C(C)/C(=C(\CS(=O)CC)C(C)C)C(C)C
InChIInChI=1S/C14H26OS/c1-8-16(15)9-13(10(2)3)14(11(4)5)12(6)7/h10,12H,4,8-9H2,1-3,5-7H3/b14-13-
InChIKeyJVQWEINKEUYTNX-YPKPFQOOSA-N
MW242.43 g/mol
LogP3.94
Rot. Bonds6

About (3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene

(3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene (PubChem CID 135247231) has the molecular formula C14H26OS and a molecular weight of 242.43 g/mol. Its IUPAC name is (3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene.

Molecular Properties

Compound Name(3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene
PubChem CID135247231
Molecular FormulaC14H26OS
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name(3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene
SMILESC=C(C)/C(=C(\CS(=O)CC)C(C)C)C(C)C
InChIInChI=1S/C14H26OS/c1-8-16(15)9-13(10(2)3)14(11(4)5)12(6)7/h10,12H,4,8-9H2,1-3,5-7H3/b14-13-
InChIKeyJVQWEINKEUYTNX-YPKPFQOOSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene?
The IUPAC name of (3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene (CID 135247231) is (3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene.
What is the SMILES notation for (3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene?
The canonical SMILES for (3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene is C=C(C)/C(=C(\CS(=O)CC)C(C)C)C(C)C.
What is the InChIKey of (3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene?
The InChIKey is JVQWEINKEUYTNX-YPKPFQOOSA-N. The full InChI is InChI=1S/C14H26OS/c1-8-16(15)9-13(10(2)3)14(11(4)5)12(6)7/h10,12H,4,8-9H2,1-3,5-7H3/b14-13-.
What are the key properties of (3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene?
(3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene has a molecular weight of 242.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene is sourced from PubChem (CID 135247231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).