4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide

C14H23NOS — CID 142533899

IUPAC4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide
SMILESC=C/C(=C\C(=C/C)C(C)C)N1CCS(=O)CC1
InChIInChI=1S/C14H23NOS/c1-5-13(12(3)4)11-14(6-2)15-7-9-17(16)10-8-15/h5-6,11-12H,2,7-10H2,1,3-4H3/b13-5+,14-11+
InChIKeyBIWOUVNEANLNAW-ITAUJFPCSA-N
MW253.41 g/mol
LogP2.72
Rot. Bonds4

About 4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide

4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide (PubChem CID 142533899) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide
PubChem CID142533899
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide
SMILESC=C/C(=C\C(=C/C)C(C)C)N1CCS(=O)CC1
InChIInChI=1S/C14H23NOS/c1-5-13(12(3)4)11-14(6-2)15-7-9-17(16)10-8-15/h5-6,11-12H,2,7-10H2,1,3-4H3/b13-5+,14-11+
InChIKeyBIWOUVNEANLNAW-ITAUJFPCSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide (CID 142533899) is 4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide is C=C/C(=C\C(=C/C)C(C)C)N1CCS(=O)CC1.
What is the InChIKey of 4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide?
The InChIKey is BIWOUVNEANLNAW-ITAUJFPCSA-N. The full InChI is InChI=1S/C14H23NOS/c1-5-13(12(3)4)11-14(6-2)15-7-9-17(16)10-8-15/h5-6,11-12H,2,7-10H2,1,3-4H3/b13-5+,14-11+.
What are the key properties of 4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide?
4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide has a molecular weight of 253.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-5-propan-2-ylhepta-1,3,5-trien-3-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 142533899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).