(4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one

C12H19NOS — CID 11401861

IUPAC(4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one
SMILESC=CC[C@@]1(C)SCC[C@@H]2CCCN2C1=O
InChIInChI=1S/C12H19NOS/c1-3-7-12(2)11(14)13-8-4-5-10(13)6-9-15-12/h3,10H,1,4-9H2,2H3/t10-,12+/m0/s1
InChIKeyHQEBUJCUCGHABB-CMPLNLGQSA-N
MW225.36 g/mol
LogP2.45
Rot. Bonds2

About (4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one

(4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one (PubChem CID 11401861) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is (4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one.

Molecular Properties

Compound Name(4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one
PubChem CID11401861
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name(4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one
SMILESC=CC[C@@]1(C)SCC[C@@H]2CCCN2C1=O
InChIInChI=1S/C12H19NOS/c1-3-7-12(2)11(14)13-8-4-5-10(13)6-9-15-12/h3,10H,1,4-9H2,2H3/t10-,12+/m0/s1
InChIKeyHQEBUJCUCGHABB-CMPLNLGQSA-N
XLogP2.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one?
The IUPAC name of (4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one (CID 11401861) is (4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one.
What is the SMILES notation for (4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one?
The canonical SMILES for (4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one is C=CC[C@@]1(C)SCC[C@@H]2CCCN2C1=O.
What is the InChIKey of (4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one?
The InChIKey is HQEBUJCUCGHABB-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H19NOS/c1-3-7-12(2)11(14)13-8-4-5-10(13)6-9-15-12/h3,10H,1,4-9H2,2H3/t10-,12+/m0/s1.
What are the key properties of (4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one?
(4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one has a molecular weight of 225.36 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9aS)-4-methyl-4-prop-2-enyl-1,2,7,8,9,9a-hexahydropyrrolo[1,2-d][1,4]thiazepin-5-one is sourced from PubChem (CID 11401861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).