N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide

C9H17NO2S — CID 145337558

IUPACN-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide
SMILESCC/C(C)=C\C(NS(C)=O)=C(/C)O
InChIInChI=1S/C9H17NO2S/c1-5-7(2)6-9(8(3)11)10-13(4)12/h6,10-11H,5H2,1-4H3/b7-6-,9-8-
InChIKeyAYNUZNCUPUXNCE-JPDBVBESSA-N
MW203.31 g/mol
LogP2.02
Rot. Bonds4

About N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide

N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide (PubChem CID 145337558) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide
PubChem CID145337558
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameN-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide
SMILESCC/C(C)=C\C(NS(C)=O)=C(/C)O
InChIInChI=1S/C9H17NO2S/c1-5-7(2)6-9(8(3)11)10-13(4)12/h6,10-11H,5H2,1-4H3/b7-6-,9-8-
InChIKeyAYNUZNCUPUXNCE-JPDBVBESSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide with MolForge

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Related Compounds

(E)-3-methylpent-2-enoic acid
CID 5473433
N-[(2Z,4Z)-2-methoxy-5-methylhepta-2,4-dien-3-yl]methanesulfonamide
CID 135295379
(Z)-4-methylhex-3-en-2-one
CID 12930146
methyl (Z)-3-methylpent-2-enoate
CID 12524083
(2E,4E)-5-methyl-3-propan-2-ylhepta-2,4-dien-2-ol
CID 143347257
(2Z,4Z)-N-(dimethylaminosulfanyl)-2-methoxy-5-methylhepta-2,4-dien-3-amine
CID 135295396
30-methyl-28-oxodotriacont-29-enoic acid
CID 71338159
N-[(1E)-1-amino-4-methylpenta-1,3-dien-2-yl]methanesulfinamide
CID 143280016
(2E,4Z)-N,5-dimethylhepta-2,4-dien-3-amine
CID 143169630
(3Z)-2,4-dimethylhexa-1,3-diene;ethane
CID 145177084
(2E,4Z)-2-methoxy-5-methyl-3-propan-2-ylhepta-2,4-diene
CID 143103707
(Z)-3-methylpent-2-ene;(E)-3-methylpent-2-ene
CID 44630372

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide?
The IUPAC name of N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide (CID 145337558) is N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide.
What is the SMILES notation for N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide?
The canonical SMILES for N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide is CC/C(C)=C\C(NS(C)=O)=C(/C)O.
What is the InChIKey of N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide?
The InChIKey is AYNUZNCUPUXNCE-JPDBVBESSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-5-7(2)6-9(8(3)11)10-13(4)12/h6,10-11H,5H2,1-4H3/b7-6-,9-8-.
What are the key properties of N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide?
N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide has a molecular weight of 203.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-2-hydroxy-5-methylhepta-2,4-dien-3-yl]methanesulfinamide is sourced from PubChem (CID 145337558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).